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CHEMBRIDGE-ZINC00089337

 MMsINC code: MMs00587178
Type: Neutral
Formula: C9H13N5O
SMILES:   O(C)c1ccccc1NC(NC(N)=N)=N
InChI:   InChI=1/C9H13N5O/c1-15-7-5-3-2-4-6(7)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=28.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -2.21461  SlogP: 0.52494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291278  Sterimol/B1: 2.57094  Sterimol/B2: 2.7012  Sterimol/B3: 2.76011
  Sterimol/B4: 7.19053  Sterimol/L: 12.9074 
 
 Surface and Volume Properties
  Accessible surface: 421.94  Positive charged surface: 308.19  Negative charged surface: 113.749  Volume: 195
  Hydrophobic surface: 225.989  Hydrophilic surface: 195.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00587179
CHEMBRIDGE-ZINC00089337