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PUBCHEM-ZINC03872748
MMsINC code: MMs03081455
Type:
Neutral
Formula:
C
1
0
H
1
4
N
5
O
8
P
SMILES:
P(OC1C(O)C(OC1n1c2N=C(NC(=O)c2nc1)N)CO)(O)(O)=O
InChI:
InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6+,9-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=-10.8664 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 363.223 g/mol
logS: -0.45324
SlogP: -3.6735
Reactive groups: 0
Topological Properties
Globularity: 0.176681
Sterimol/B1: 2.37236
Sterimol/B2: 2.98064
Sterimol/B3: 6.09295
Sterimol/B4: 6.55529
Sterimol/L: 13.6045
Surface and Volume Properties
Accessible surface: 519.416
Positive charged surface: 333.306
Negative charged surface: 186.11
Volume: 269.625
Hydrophobic surface: 142.703
Hydrophilic surface: 376.713
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 10
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs03081456
PUBCHEM-ZINC03872748