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VITASM-ZINC04576043

 MMsINC code: MMs03953118
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(N)C(OC)=O
InChI:   InChI=1/C9H13N3O4/c1-5-3-12(9(15)11-7(5)13)4-6(10)8(14)16-2/h3,6H,4,10H2,1-2H3,(H,11,13,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.42354  SlogP: -1.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558603  Sterimol/B1: 2.2553  Sterimol/B2: 3.03629  Sterimol/B3: 3.13466
  Sterimol/B4: 6.08214  Sterimol/L: 13.2905 
 
 Surface and Volume Properties
  Accessible surface: 421.46  Positive charged surface: 286.469  Negative charged surface: 134.99  Volume: 202.125
  Hydrophobic surface: 241.519  Hydrophilic surface: 179.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.