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NCID-ZINC04783282

 MMsINC code: MMs02405754
Type: Neutral
Formula: C10H12N4O2
SMILES:   O=C(N\N=C(\C(=N/O)\C)/C)c1ccncc1
InChI:   InChI=1/C10H12N4O2/c1-7(8(2)14-16)12-13-10(15)9-3-5-11-6-4-9/h3-6,16H,1-2H3,(H,13,15)/b12-7-,14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -0.9722  SlogP: 1.0374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627529  Sterimol/B1: 2.48834  Sterimol/B2: 3.02508  Sterimol/B3: 3.47034
  Sterimol/B4: 6.17742  Sterimol/L: 13.1254 
 
 Surface and Volume Properties
  Accessible surface: 443.444  Positive charged surface: 280.253  Negative charged surface: 163.192  Volume: 208.125
  Hydrophobic surface: 295.057  Hydrophilic surface: 148.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.