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ASINEX-ZINC04985327

 MMsINC code: MMs00422599
Type: Neutral
Formula: C9H12N4O2
SMILES:   O=C(NCCNC(=O)C)c1nccnc1
InChI:   InChI=1/C9H12N4O2/c1-7(14)11-4-5-13-9(15)8-6-10-2-3-12-8/h2-3,6H,4-5H2,1H3,(H,11,14)(H,13,15)

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Potential Energy
Epot(MMFF94)=51.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: 0.65242  SlogP: -0.6575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117848  Sterimol/B1: 2.37504  Sterimol/B2: 2.37512  Sterimol/B3: 3.92677
  Sterimol/B4: 3.98543  Sterimol/L: 15.8199 
 
 Surface and Volume Properties
  Accessible surface: 430.663  Positive charged surface: 327.424  Negative charged surface: 103.239  Volume: 196.375
  Hydrophobic surface: 297.422  Hydrophilic surface: 133.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.