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PUBCHEM-ZINC06521298

 MMsINC code: MMs03779690
Type: Neutral
Formula: C12H15N3O4
SMILES:   O1C(CO)C(CC1N1C=C(C)C(=O)NC1=O)CC#N
InChI:   InChI=1/C12H15N3O4/c1-7-5-15(12(18)14-11(7)17)10-4-8(2-3-13)9(6-16)19-10/h5,8-10,16H,2,4,6H2,1H3,(H,14,17,18)/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -0.83107  SlogP: 0.079184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143801  Sterimol/B1: 2.51908  Sterimol/B2: 4.90554  Sterimol/B3: 5.14937
  Sterimol/B4: 5.31497  Sterimol/L: 12.8879 
 
 Surface and Volume Properties
  Accessible surface: 472.943  Positive charged surface: 304.658  Negative charged surface: 168.286  Volume: 240.875
  Hydrophobic surface: 236.779  Hydrophilic surface: 236.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.