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NCID-ZINC01755809

 MMsINC code: MMs02364537
Type: Neutral
Formula: C9H11N3O3
SMILES:   O=C1NC(=O)NC=C1\C=C\C(=O)N(C)C
InChI:   InChI=1/C9H11N3O3/c1-12(2)7(13)4-3-6-5-10-9(15)11-8(6)14/h3-5H,1-2H3,(H2,10,11,14,15)/b4-3+

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Potential Energy
Epot(MMFF94)=18.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -0.99504  SlogP: -0.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121458  Sterimol/B1: 2.52454  Sterimol/B2: 2.5679  Sterimol/B3: 3.31982
  Sterimol/B4: 4.24675  Sterimol/L: 13.7289 
 
 Surface and Volume Properties
  Accessible surface: 405.528  Positive charged surface: 277.26  Negative charged surface: 128.268  Volume: 188.125
  Hydrophobic surface: 224.822  Hydrophilic surface: 180.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.