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NCID-ZINC05202865
MMsINC code: MMs02448439
Type:
Neutral
Formula:
C
1
0
H
1
2
ClN
4
O
7
P
SMILES:
Clc1ncnc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O
InChI:
InChI=1/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/t4-,6+,7-,10+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=26.8512 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 366.654 g/mol
logS: -1.76367
SlogP: -1.7665
Reactive groups: 0
Topological Properties
Globularity: 0.0771045
Sterimol/B1: 2.61203
Sterimol/B2: 4.32156
Sterimol/B3: 5.15204
Sterimol/B4: 5.21771
Sterimol/L: 14.6864
Surface and Volume Properties
Accessible surface: 534.206
Positive charged surface: 313.368
Negative charged surface: 220.838
Volume: 268.375
Hydrophobic surface: 206.8
Hydrophilic surface: 327.406
Pharmacophoric Properties
Hydrogen bond donors: 5
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
MMs02448440
NCID-ZINC05202865