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NCID-ZINC01562359

 MMsINC code: MMs02224339
Type: Neutral
Formula: C11H15N5
SMILES:   n1cnc2n(ncc2c1N)C1CCCCC1
InChI:   InChI=1/C11H15N5/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=23.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.276 g/mol  logS: -2.73225  SlogP: 2.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10403  Sterimol/B1: 2.40617  Sterimol/B2: 3.62427  Sterimol/B3: 3.62497
  Sterimol/B4: 6.50756  Sterimol/L: 13.5969 
 
 Surface and Volume Properties
  Accessible surface: 428.207  Positive charged surface: 340.858  Negative charged surface: 81.5132  Volume: 212.375
  Hydrophobic surface: 287.438  Hydrophilic surface: 140.769
 
 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.