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IBS-ZINC03866060

 MMsINC code: MMs01871143
Type: Neutral
Formula: C9H6N4O
SMILES:   O\N=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C9H6N4O/c10-5-8(13-14)9-11-6-3-1-2-4-7(6)12-9/h1-4,14H,(H,11,12)/b13-8+

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Potential Energy
Epot(MMFF94)=51.0372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.174 g/mol  logS: -2.1339  SlogP: 1.26478  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.83504e-07  Sterimol/B1: 2.09724  Sterimol/B2: 2.09806  Sterimol/B3: 3.21953
  Sterimol/B4: 5.26736  Sterimol/L: 12.327 
 
 Surface and Volume Properties
  Accessible surface: 384.944  Positive charged surface: 198.982  Negative charged surface: 185.962  Volume: 167.375
  Hydrophobic surface: 187.947  Hydrophilic surface: 196.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.