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CHEMBRIDGE-ZINC04670578

 MMsINC code: MMs00775575
Type: Neutral
Formula: C13H18N4O
SMILES:   O=C(NC(=N)N1CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C13H18N4O/c1-16-7-9-17(10-8-16)13(14)15-12(18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.314 g/mol  logS: -1.90104  SlogP: 0.59857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032091  Sterimol/B1: 2.54175  Sterimol/B2: 3.10607  Sterimol/B3: 4.01523
  Sterimol/B4: 5.82626  Sterimol/L: 15.5158 
 
 Surface and Volume Properties
  Accessible surface: 483.386  Positive charged surface: 352.137  Negative charged surface: 131.249  Volume: 246.375
  Hydrophobic surface: 388.778  Hydrophilic surface: 94.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00775576
CHEMBRIDGE-ZINC04670578