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ASINEX-ZINC04967609

 MMsINC code: MMs00416462
Type: Neutral
Formula: C12H18N4O
SMILES:   O=C(NCC)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C12H18N4O/c1-2-13-11(17)10-4-8-16(9-5-10)12-14-6-3-7-15-12/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,13,17)

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Potential Energy
Epot(MMFF94)=38.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.303 g/mol  logS: -1.62553  SlogP: 0.8291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360872  Sterimol/B1: 2.57305  Sterimol/B2: 2.9735  Sterimol/B3: 3.31546
  Sterimol/B4: 5.06675  Sterimol/L: 16.4379 
 
 Surface and Volume Properties
  Accessible surface: 474.964  Positive charged surface: 388.325  Negative charged surface: 86.6392  Volume: 235.5
  Hydrophobic surface: 381.78  Hydrophilic surface: 93.184
 
 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.