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PUBCHEM-ZINC00481367

 MMsINC code: MMs02690137
Type: Neutral
Formula: C13H20N4O2
SMILES:   OCCN1CCN(CC1)c1ncc(cc1)C(=O)NC
InChI:   InChI=1/C13H20N4O2/c1-14-13(19)11-2-3-12(15-10-11)17-6-4-16(5-7-17)8-9-18/h2-3,10,18H,4-9H2,1H3,(H,14,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.329 g/mol  logS: -0.35573  SlogP: -0.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049116  Sterimol/B1: 3.31815  Sterimol/B2: 3.50481  Sterimol/B3: 4.07274
  Sterimol/B4: 4.57216  Sterimol/L: 17.0473 
 
 Surface and Volume Properties
  Accessible surface: 510.916  Positive charged surface: 430.508  Negative charged surface: 80.4078  Volume: 259.375
  Hydrophobic surface: 386.723  Hydrophilic surface: 124.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02690138
PUBCHEM-ZINC00481367