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ASINEX-ZINC03905884

 MMsINC code: MMs00294402
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1NC2NC(=O)NC2N1C(C(C)C)C(O)=O
InChI:   InChI=1/C9H14N4O4/c1-3(2)4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h3-6H,1-2H3,(H,11,17)(H,14,15)(H2,10,12,16)/t4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=58.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: -0.29786  SlogP: -0.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145377  Sterimol/B1: 2.51319  Sterimol/B2: 3.4293  Sterimol/B3: 4.05185
  Sterimol/B4: 5.90746  Sterimol/L: 10.7711 
 
 Surface and Volume Properties
  Accessible surface: 406.508  Positive charged surface: 268.558  Negative charged surface: 137.95  Volume: 202.875
  Hydrophobic surface: 127.763  Hydrophilic surface: 278.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00294403
ASINEX-ZINC03905884