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PUBCHEM-ZINC03874455
MMsINC code: MMs03082372
Type:
Neutral
Formula:
C
1
1
H
1
6
N
5
O
7
P
SMILES:
P(OCC1OC(n2c3ncnc(NC)c3nc2)C(O)C1O)(O)(O)=O
InChI:
InChI=1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7+,8+,11+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=23.593 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 361.251 g/mol
logS: -0.82584
SlogP: -2.3782
Reactive groups: 0
Topological Properties
Globularity: 0.0561267
Sterimol/B1: 3.10174
Sterimol/B2: 3.56303
Sterimol/B3: 3.80674
Sterimol/B4: 7.18216
Sterimol/L: 16.2105
Surface and Volume Properties
Accessible surface: 567.986
Positive charged surface: 409.549
Negative charged surface: 158.436
Volume: 282.875
Hydrophobic surface: 222.301
Hydrophilic surface: 345.685
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 10
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs03082373
PUBCHEM-ZINC03874455