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NCID-ZINC04353774

 MMsINC code: MMs02383949
Type: Neutral
Formula: C9H13N5
SMILES:   [nH]1ncc2c1ncnc2NCC(C)C
InChI:   InChI=1/C9H13N5/c1-6(2)3-10-8-7-4-13-14-9(7)12-5-11-8/h4-6H,3H2,1-2H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=26.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -2.17343  SlogP: 1.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491563  Sterimol/B1: 2.41848  Sterimol/B2: 2.80767  Sterimol/B3: 3.58519
  Sterimol/B4: 6.01848  Sterimol/L: 12.9328 
 
 Surface and Volume Properties
  Accessible surface: 405.581  Positive charged surface: 307.048  Negative charged surface: 93.5191  Volume: 188.125
  Hydrophobic surface: 224.847  Hydrophilic surface: 180.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.