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OAKWOOD-ZINC04298915

 MMsINC code: MMs02552499
Type: Neutral
Formula: C7H13N3
SMILES:   n1n(C(C)C)c(cc1N)C
InChI:   InChI=1/C7H13N3/c1-5(2)10-6(3)4-7(8)9-10/h4-5H,1-3H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.517439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -0.71488  SlogP: 1.45012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202298  Sterimol/B1: 2.08797  Sterimol/B2: 3.62217  Sterimol/B3: 3.62672
  Sterimol/B4: 6.41377  Sterimol/L: 9.93784 
 
 Surface and Volume Properties
  Accessible surface: 348.99  Positive charged surface: 246.437  Negative charged surface: 102.553  Volume: 153.375
  Hydrophobic surface: 215.633  Hydrophilic surface: 133.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.