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NCID-ZINC05202865

MMsINC code: MMs02448439

Type: Neutral
Formula: C10H12ClN4O7P
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  |  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