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CHEMSTAR-ZINC00520463

 MMsINC code: MMs01075567
Type: Neutral
Formula: C9H13N5O2
SMILES:   O=C(Nc1nc(NC(=O)NC)ccc1)NC
InChI:   InChI=1/C9H13N5O2/c1-10-8(15)13-6-4-3-5-7(12-6)14-9(16)11-2/h3-5H,1-2H3,(H4,10,11,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-9.3277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.236 g/mol  logS: -0.83588  SlogP: 0.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016181  Sterimol/B1: 1.96939  Sterimol/B2: 2.4116  Sterimol/B3: 2.65143
  Sterimol/B4: 8.87237  Sterimol/L: 11.9511 
 
 Surface and Volume Properties
  Accessible surface: 443.668  Positive charged surface: 365.142  Negative charged surface: 78.5259  Volume: 203.875
  Hydrophobic surface: 289.407  Hydrophilic surface: 154.261
 
 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.