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ASINEX-ZINC04008802

 MMsINC code: MMs00295874
Type: Neutral
Formula: C7H10N4O4
SMILES:   O=C1NC2NC(=O)NC2N1C(C(O)=O)C
InChI:   InChI=1/C7H10N4O4/c1-2(5(12)13)11-4-3(9-7(11)15)8-6(14)10-4/h2-4H,1H3,(H,9,15)(H,12,13)(H2,8,10,14)/t2-,3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=-14.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: 0.10568  SlogP: -1.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216239  Sterimol/B1: 2.3929  Sterimol/B2: 2.76986  Sterimol/B3: 4.13181
  Sterimol/B4: 5.2362  Sterimol/L: 10.1612 
 
 Surface and Volume Properties
  Accessible surface: 374.816  Positive charged surface: 247.395  Negative charged surface: 127.421  Volume: 172.625
  Hydrophobic surface: 97.1187  Hydrophilic surface: 277.6973
 
 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


MMs00295875
ASINEX-ZINC04008802