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CHEMBLOCK-ZINC04343370

 MMsINC code: MMs00548013
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C)c1ccc(cc1)C1=NN(CCN)C(=O)C=C1
InChI:   InChI=1/C13H15N3O2/c1-18-11-4-2-10(3-5-11)12-6-7-13(17)16(15-12)9-8-14/h2-7H,8-9,14H2,1H3

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Potential Energy
Epot(MMFF94)=80.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.35946  SlogP: 0.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254881  Sterimol/B1: 2.55196  Sterimol/B2: 3.00136  Sterimol/B3: 3.71101
  Sterimol/B4: 5.75513  Sterimol/L: 15.6754 
 
 Surface and Volume Properties
  Accessible surface: 482.267  Positive charged surface: 327.164  Negative charged surface: 155.103  Volume: 235.75
  Hydrophobic surface: 358.109  Hydrophilic surface: 124.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00548014
CHEMBLOCK-ZINC04343370