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PUBCHEM-ZINC01616779

 MMsINC code: MMs02816370
Type: Neutral
Formula: C13H18N4O2
SMILES:   O=C1NNC(=O)c2c1cc(N(CCCCN)C)cc2
InChI:   InChI=1/C13H18N4O2/c1-17(7-3-2-6-14)9-4-5-10-11(8-9)13(19)16-15-12(10)18/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,18)(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -1.96021  SlogP: 0.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507801  Sterimol/B1: 2.06589  Sterimol/B2: 3.00626  Sterimol/B3: 3.2511
  Sterimol/B4: 7.67931  Sterimol/L: 15.4629 
 
 Surface and Volume Properties
  Accessible surface: 499.502  Positive charged surface: 366.458  Negative charged surface: 133.044  Volume: 253.125
  Hydrophobic surface: 266.299  Hydrophilic surface: 233.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02816371
PUBCHEM-ZINC01616779