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NCID-ZINC01681840

 MMsINC code: MMs02315692
Type: Neutral
Formula: C11H15N5O
SMILES:   O1CCCC1n1ncc2c1ncnc2NCC
InChI:   InChI=1/C11H15N5O/c1-2-12-10-8-6-15-16(9-4-3-5-17-9)11(8)14-7-13-10/h6-7,9H,2-5H2,1H3,(H,12,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.275 g/mol  logS: -2.23965  SlogP: 1.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039584  Sterimol/B1: 2.94375  Sterimol/B2: 3.08574  Sterimol/B3: 3.21694
  Sterimol/B4: 5.97888  Sterimol/L: 15.1557 
 
 Surface and Volume Properties
  Accessible surface: 461.87  Positive charged surface: 372.28  Negative charged surface: 83.6058  Volume: 223.5
  Hydrophobic surface: 336.374  Hydrophilic surface: 125.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.