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NCID-ZINC05496351

 MMsINC code: MMs02467762
Type: Neutral
Formula: C7H8N2O
SMILES:   O(\N=C/c1cccnc1)C
InChI:   InChI=1/C7H8N2O/c1-10-9-6-7-3-2-4-8-5-7/h2-6H,1H3/b9-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -0.3604  SlogP: 1.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192065  Sterimol/B1: 2.23779  Sterimol/B2: 2.47005  Sterimol/B3: 3.47209
  Sterimol/B4: 4.76579  Sterimol/L: 10.5151 
 
 Surface and Volume Properties
  Accessible surface: 329.008  Positive charged surface: 263.816  Negative charged surface: 65.1916  Volume: 137.625
  Hydrophobic surface: 270.818  Hydrophilic surface: 58.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.