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CHEMBRIDGE-ZINC02866182

 MMsINC code: MMs00729529
Type: Neutral
Formula: C12H15N3O
SMILES:   O=C(NCCCN)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C12H15N3O/c13-6-3-7-14-12(16)11-8-9-4-1-2-5-10(9)15-11/h1-2,4-5,8,15H,3,6-7,13H2,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -1.86696  SlogP: 1.2465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103786  Sterimol/B1: 2.33721  Sterimol/B2: 2.4825  Sterimol/B3: 4.09646
  Sterimol/B4: 4.22468  Sterimol/L: 16.4066 
 
 Surface and Volume Properties
  Accessible surface: 466.389  Positive charged surface: 302.835  Negative charged surface: 157.99  Volume: 219.5
  Hydrophobic surface: 328.973  Hydrophilic surface: 137.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00729530
CHEMBRIDGE-ZINC02866182