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ENAMINE-ZINC02655778

 MMsINC code: MMs01278787
Type: Neutral
Formula: C11H13N3O
SMILES:   OCCn1nc(cc1N)-c1ccccc1
InChI:   InChI=1/C11H13N3O/c12-11-8-10(13-14(11)6-7-15)9-4-2-1-3-5-9/h1-5,8,15H,6-7,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -1.93971  SlogP: 1.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335544  Sterimol/B1: 2.58149  Sterimol/B2: 3.02827  Sterimol/B3: 3.51805
  Sterimol/B4: 5.14273  Sterimol/L: 13.8492 
 
 Surface and Volume Properties
  Accessible surface: 433.194  Positive charged surface: 275.384  Negative charged surface: 157.81  Volume: 199.625
  Hydrophobic surface: 307.641  Hydrophilic surface: 125.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.