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ACROSORGANICS-ZINC00066101

 MMsINC code: MMs00003676
Type: Tautomer
Formula: C7H9N5
SMILES:   [nH]1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.71061  SlogP: 0.4189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569809  Sterimol/B1: 2.19105  Sterimol/B2: 3.39465  Sterimol/B3: 4.03066
  Sterimol/B4: 4.63484  Sterimol/L: 10.3929 
 
 Surface and Volume Properties
  Accessible surface: 341.351  Positive charged surface: 307.859  Negative charged surface: 33.4921  Volume: 153
  Hydrophobic surface: 233.616  Hydrophilic surface: 107.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00003675
ACROSORGANICS-ZINC00066101