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ASINEX-ZINC02488715

 MMsINC code: MMs00273142
Type: Neutral
Formula: C12H19N5O
SMILES:   O=C(NCCC)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C12H19N5O/c1-2-4-15-12(18)17-9-7-16(8-10-17)11-13-5-3-6-14-11/h3,5-6H,2,4,7-10H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=44.4001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.318 g/mol  logS: -1.40251  SlogP: 0.7182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453991  Sterimol/B1: 2.57144  Sterimol/B2: 3.62993  Sterimol/B3: 4.392
  Sterimol/B4: 5.22304  Sterimol/L: 16.4087 
 
 Surface and Volume Properties
  Accessible surface: 500.645  Positive charged surface: 415.013  Negative charged surface: 85.6313  Volume: 247.5
  Hydrophobic surface: 402.81  Hydrophilic surface: 97.835
 
 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: no related molecules available.