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PUBCHEM-ZINC00387415

 MMsINC code: MMs02670704
Type: Neutral
Formula: C8H13N3O2
SMILES:   O(CCn1ccnc1)C(=O)N(C)C
InChI:   InChI=1/C8H13N3O2/c1-10(2)8(12)13-6-5-11-4-3-9-7-11/h3-4,7H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.82393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.02651  SlogP: 0.8477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691044  Sterimol/B1: 2.43879  Sterimol/B2: 3.54218  Sterimol/B3: 3.64154
  Sterimol/B4: 4.34268  Sterimol/L: 13.7382 
 
 Surface and Volume Properties
  Accessible surface: 417.852  Positive charged surface: 356.042  Negative charged surface: 61.8095  Volume: 184.125
  Hydrophobic surface: 342.034  Hydrophilic surface: 75.818
 
 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.