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PUBCHEM-ZINC00001564

 MMsINC code: MMs02625423
Type: Neutral
Formula: C11H13N5
SMILES:   n1n(cc2c1cccc2NC=1NCCN=1)C
InChI:   InChI=1/C11H13N5/c1-16-7-8-9(3-2-4-10(8)15-16)14-11-12-5-6-13-11/h2-4,7H,5-6H2,1H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=62.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -1.84853  SlogP: 1.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204146  Sterimol/B1: 2.42155  Sterimol/B2: 2.51332  Sterimol/B3: 2.72634
  Sterimol/B4: 6.56892  Sterimol/L: 13.5677 
 
 Surface and Volume Properties
  Accessible surface: 437.408  Positive charged surface: 334.45  Negative charged surface: 97.4998  Volume: 209.25
  Hydrophobic surface: 313.159  Hydrophilic surface: 124.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.