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ASINEX-ZINC03905884

 MMsINC code: MMs00294403
Type: Ionized
Formula: C9H13N4O4-
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)/p-1/t4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=18.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: -0.55831  SlogP: -2.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206882  Sterimol/B1: 2.39459  Sterimol/B2: 2.89869  Sterimol/B3: 5.12639
  Sterimol/B4: 5.76431  Sterimol/L: 10.9859 
 
 Surface and Volume Properties
  Accessible surface: 404.145  Positive charged surface: 242.052  Negative charged surface: 162.093  Volume: 205.125
  Hydrophobic surface: 131.853  Hydrophilic surface: 272.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00294402
ASINEX-ZINC03905884