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ASINEX-ZINC00203988

 MMsINC code: MMs00091810
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)=-4.79127 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: 0.186434  Sterimol/B1: 2.3593  Sterimol/B2: 3.07586  Sterimol/B3: 4.05681
  Sterimol/B4: 6.28553  Sterimol/L: 10.817 
 
 Surface and Volume Properties
  Accessible surface: 404.117  Positive charged surface: 269.347  Negative charged surface: 134.77  Volume: 207.125
  Hydrophobic surface: 129.271  Hydrophilic surface: 274.846
 
 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


MMs00091811
ASINEX-ZINC00203988