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KEYORGANICS-ZINC04002549

 MMsINC code: MMs02115201
Type: Ionized
Formula: C10H7N6-
SMILES:   n1nn[n-]c1-c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C10H7N6/c1-3-9(16-6-5-11-7-16)4-2-8(1)10-12-14-15-13-10/h1-7H/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.208 g/mol  logS: -2.3676  SlogP: 0.6815  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.70348e-08  Sterimol/B1: 2.09758  Sterimol/B2: 2.09813  Sterimol/B3: 2.51665
  Sterimol/B4: 4.85518  Sterimol/L: 14.384 
 
 Surface and Volume Properties
  Accessible surface: 389.751  Positive charged surface: 170.107  Negative charged surface: 219.645  Volume: 191.25
  Hydrophobic surface: 229.309  Hydrophilic surface: 160.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02115199
KEYORGANICS-ZINC04002549