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NCID-ZINC05385967

 MMsINC code: MMs02457532
Type: Neutral
Formula: C7H9N5O
SMILES:   O=C1NC(=NC=2N(CC=NC1=2)C)N
InChI:   InChI=1/C7H9N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2H,3H2,1H3,(H3,8,10,11,13)

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Potential Energy
Epot(MMFF94)=28.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -1.20817  SlogP: -1.3838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049684  Sterimol/B1: 2.18084  Sterimol/B2: 2.53031  Sterimol/B3: 3.49229
  Sterimol/B4: 6.75083  Sterimol/L: 10.3734 
 
 Surface and Volume Properties
  Accessible surface: 354.364  Positive charged surface: 291.014  Negative charged surface: 63.3499  Volume: 157.25
  Hydrophobic surface: 143.28  Hydrophilic surface: 211.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.