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CHEMDIV-ZINC06767762

 MMsINC code: MMs01017365
Type: Neutral
Formula: C13H18N4O
SMILES:   O=C(NC1CCN(CC1)c1ncccn1)C1CC1
InChI:   InChI=1/C13H18N4O/c18-12(10-2-3-10)16-11-4-8-17(9-5-11)13-14-6-1-7-15-13/h1,6-7,10-11H,2-5,8-9H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=45.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.314 g/mol  logS: -1.8507  SlogP: 0.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424951  Sterimol/B1: 3.01184  Sterimol/B2: 3.37941  Sterimol/B3: 3.45357
  Sterimol/B4: 4.45852  Sterimol/L: 16.6366 
 
 Surface and Volume Properties
  Accessible surface: 492.951  Positive charged surface: 382.551  Negative charged surface: 110.4  Volume: 248.375
  Hydrophobic surface: 377.187  Hydrophilic surface: 115.764
 
 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.