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NCID-ZINC02044693

 MMsINC code: MMs02379556
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-/m0/s1

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Potential Energy
Epot(MMFF94)=40.9134 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: 0.0384422  Sterimol/B1: 2.76583  Sterimol/B2: 2.93214  Sterimol/B3: 3.39549
  Sterimol/B4: 6.13557  Sterimol/L: 15.1322 
 
 Surface and Volume Properties
  Accessible surface: 459.147  Positive charged surface: 369.875  Negative charged surface: 83.288  Volume: 223.25
  Hydrophobic surface: 333.794  Hydrophilic surface: 125.353
 
 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.