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SPECS-ZINC05055050

 MMsINC code: MMs03944068
Type: Neutral
Formula: C12H19N5
SMILES:   n1n(ccc1)CCCNCCCn1nccc1
InChI:   InChI=1/C12H19N5/c1(9-16-11-3-7-14-16)5-13-6-2-10-17-12-4-8-15-17/h3-4,7-8,11-13H,1-2,5-6,9-10H2

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Potential Energy
Epot(MMFF94)=18.0598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.319 g/mol  logS: -0.0098  SlogP: 1.6824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032866  Sterimol/B1: 2.73274  Sterimol/B2: 2.95758  Sterimol/B3: 3.36954
  Sterimol/B4: 3.94856  Sterimol/L: 18.4728 
 
 Surface and Volume Properties
  Accessible surface: 525.918  Positive charged surface: 401.126  Negative charged surface: 124.792  Volume: 246.875
  Hydrophobic surface: 440.207  Hydrophilic surface: 85.711
 
 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


MMs03944069
SPECS-ZINC05055050