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IBS-ZINC00492312

 MMsINC code: MMs01738551
Type: Neutral
Formula: C7H11N3O
SMILES:   O=C(N(C)C)Cn1ccnc1
InChI:   InChI=1/C7H11N3O/c1-9(2)7(11)5-10-4-3-8-6-10/h3-4,6H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: 0.05031  SlogP: 0.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128219  Sterimol/B1: 2.26187  Sterimol/B2: 3.5309  Sterimol/B3: 3.65241
  Sterimol/B4: 4.57437  Sterimol/L: 11.3484 
 
 Surface and Volume Properties
  Accessible surface: 354.94  Positive charged surface: 299.009  Negative charged surface: 55.9316  Volume: 155.625
  Hydrophobic surface: 289.892  Hydrophilic surface: 65.048
 
 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.