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CHEMBRIDGE-ZINC04804748

 MMsINC code: MMs00787390
Type: Neutral
Formula: C12H17N3O
SMILES:   O=C(NC1CCN(CC1)C)c1ccncc1
InChI:   InChI=1/C12H17N3O/c1-15-8-4-11(5-9-15)14-12(16)10-2-6-13-7-3-10/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -0.72314  SlogP: 0.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541793  Sterimol/B1: 2.9137  Sterimol/B2: 3.44556  Sterimol/B3: 3.51735
  Sterimol/B4: 3.79964  Sterimol/L: 14.6359 
 
 Surface and Volume Properties
  Accessible surface: 452.039  Positive charged surface: 368.942  Negative charged surface: 83.0978  Volume: 222.375
  Hydrophobic surface: 395.7  Hydrophilic surface: 56.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00787391
CHEMBRIDGE-ZINC04804748