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APOLLO-ZINC00096334

 MMsINC code: MMs00042690
Type: Neutral
Formula: C10H11N3O3
SMILES:   O=C1n2nc(cc2NC=C1C(OCC)=O)C
InChI:   InChI=1/C10H11N3O3/c1-3-16-10(15)7-5-11-8-4-6(2)12-13(8)9(7)14/h4-5,11H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.216 g/mol  logS: -1.68973  SlogP: 0.70422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137243  Sterimol/B1: 2.37518  Sterimol/B2: 2.49192  Sterimol/B3: 2.51314
  Sterimol/B4: 6.0575  Sterimol/L: 14.5586 
 
 Surface and Volume Properties
  Accessible surface: 432.595  Positive charged surface: 265.347  Negative charged surface: 167.247  Volume: 200.375
  Hydrophobic surface: 290.064  Hydrophilic surface: 142.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.