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PUBCHEM-ZINC05116297

 MMsINC code: MMs03204055
Type: Neutral
Formula: C11H13N5
SMILES:   [nH]1ncc2c1ccc(C)c2NC=1NCCN=1
InChI:   InChI=1/C11H13N5/c1-7-2-3-9-8(6-14-16-9)10(7)15-11-12-4-5-13-11/h2-3,6H,4-5H2,1H3,(H,14,16)(H2,12,13,15)

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Potential Energy
Epot(MMFF94)=46.6726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -2.11499  SlogP: 1.24242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115714  Sterimol/B1: 2.04793  Sterimol/B2: 3.09423  Sterimol/B3: 3.65414
  Sterimol/B4: 7.88572  Sterimol/L: 11.7576 
 
 Surface and Volume Properties
  Accessible surface: 420.334  Positive charged surface: 311.275  Negative charged surface: 105.974  Volume: 208.875
  Hydrophobic surface: 291.481  Hydrophilic surface: 128.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.