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PUBCHEM-ZINC06523374

 MMsINC code: MMs03781501
Type: Neutral
Formula: C10H14N4O3
SMILES:   O=C1NC(=O)N(C=C1C)CCC(NC#N)CO
InChI:   InChI=1/C10H14N4O3/c1-7-4-14(10(17)13-9(7)16)3-2-8(5-15)12-6-11/h4,8,12,15H,2-3,5H2,1H3,(H,13,16,17)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.47265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.247 g/mol  logS: -0.52351  SlogP: -0.736316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132646  Sterimol/B1: 2.25734  Sterimol/B2: 3.79959  Sterimol/B3: 4.68034
  Sterimol/B4: 6.15847  Sterimol/L: 13.3029 
 
 Surface and Volume Properties
  Accessible surface: 456.89  Positive charged surface: 294.868  Negative charged surface: 162.022  Volume: 218.25
  Hydrophobic surface: 204.593  Hydrophilic surface: 252.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.