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PUBCHEM-ZINC03631022

 MMsINC code: MMs03027476
Type: Neutral
Formula: C12H19N3O2
SMILES:   O(CCN(CC)CC)c1ncc(cc1)C(=O)N
InChI:   InChI=1/C12H19N3O2/c1-3-15(4-2)7-8-17-11-6-5-10(9-14-11)12(13)16/h5-6,9H,3-4,7-8H2,1-2H3,(H2,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.303 g/mol  logS: -1.29281  SlogP: 0.9011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056436  Sterimol/B1: 2.20704  Sterimol/B2: 2.84189  Sterimol/B3: 4.10123
  Sterimol/B4: 5.93621  Sterimol/L: 15.1934 
 
 Surface and Volume Properties
  Accessible surface: 493.428  Positive charged surface: 364.56  Negative charged surface: 128.868  Volume: 241.25
  Hydrophobic surface: 325.948  Hydrophilic surface: 167.48
 
 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


MMs03027477
PUBCHEM-ZINC03631022