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IBS-ZINC04279553

 MMsINC code: MMs01882781
Type: Neutral
Formula: C11H13N3O2
SMILES:   O=C1N(CNc2ncc(cc2)C)C(=O)CC1
InChI:   InChI=1/C11H13N3O2/c1-8-2-3-9(12-6-8)13-7-14-10(15)4-5-11(14)16/h2-3,6H,4-5,7H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.192616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -0.467  SlogP: 0.90842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936539  Sterimol/B1: 3.04479  Sterimol/B2: 3.05665  Sterimol/B3: 3.64542
  Sterimol/B4: 4.56661  Sterimol/L: 13.4238 
 
 Surface and Volume Properties
  Accessible surface: 423.732  Positive charged surface: 286.323  Negative charged surface: 137.409  Volume: 206
  Hydrophobic surface: 300.154  Hydrophilic surface: 123.578
 
 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: no related molecules available.