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CHEMBLOCK-ZINC00028611

 MMsINC code: MMs00485548
Type: Neutral
Formula: C12H10N4O
SMILES:   O=C(N\N=C\c1cccnc1)c1cccnc1
InChI:   InChI=1/C12H10N4O/c17-12(11-4-2-6-14-9-11)16-15-8-10-3-1-5-13-7-10/h1-9H,(H,16,17)/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.239 g/mol  logS: -1.02187  SlogP: 1.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21117e-07  Sterimol/B1: 2.09895  Sterimol/B2: 2.10133  Sterimol/B3: 3.0397
  Sterimol/B4: 4.26147  Sterimol/L: 16.2107 
 
 Surface and Volume Properties
  Accessible surface: 450.04  Positive charged surface: 310.383  Negative charged surface: 139.657  Volume: 215.125
  Hydrophobic surface: 345.265  Hydrophilic surface: 104.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00485549
CHEMBLOCK-ZINC00028611