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PUBCHEM-ZINC00116708

 MMsINC code: MMs02633662
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1NC2NC(=O)NC2N1C(C(OCC)=O)C
InChI:   InChI=1/C9H14N4O4/c1-3-17-7(14)4(2)13-6-5(11-9(13)16)10-8(15)12-6/h4-6H,3H2,1-2H3,(H,11,16)(H2,10,12,15)/t4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.38745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: -0.63386  SlogP: -1.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937698  Sterimol/B1: 3.1547  Sterimol/B2: 3.56192  Sterimol/B3: 3.73081
  Sterimol/B4: 3.94124  Sterimol/L: 13.9795 
 
 Surface and Volume Properties
  Accessible surface: 441.656  Positive charged surface: 311.028  Negative charged surface: 130.629  Volume: 208.625
  Hydrophobic surface: 198.505  Hydrophilic surface: 243.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.