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KEYORGANICS-ZINC01384338

 MMsINC code: MMs02095278
Type: Neutral
Formula: C12H13N3O2
SMILES:   O(C)c1ccccc1\C=C\1/N(C)C(=NC/1=O)N
InChI:   InChI=1/C12H13N3O2/c1-15-9(11(16)14-12(15)13)7-8-5-3-4-6-10(8)17-2/h3-7H,1-2H3,(H2,13,14,16)/b9-7+

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Potential Energy
Epot(MMFF94)=58.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.6249  SlogP: 0.8228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561693  Sterimol/B1: 2.30737  Sterimol/B2: 3.30424  Sterimol/B3: 3.75133
  Sterimol/B4: 6.46744  Sterimol/L: 12.6548 
 
 Surface and Volume Properties
  Accessible surface: 441.179  Positive charged surface: 322.148  Negative charged surface: 119.031  Volume: 220.75
  Hydrophobic surface: 310.25  Hydrophilic surface: 130.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02095279
KEYORGANICS-ZINC01384338