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KEYORGANICS-ZINC01402180

 MMsINC code: MMs02107257
Type: Neutral
Formula: C15H22N4O2
SMILES:   O1c2cccnc2NC(=O)C1CCN1CCN(CC1)CC
InChI:   InChI=1/C15H22N4O2/c1-2-18-8-10-19(11-9-18)7-5-13-15(20)17-14-12(21-13)4-3-6-16-14/h3-4,6,13H,2,5,7-11H2,1H3,(H,16,17,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.367 g/mol  logS: -1.31291  SlogP: 0.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903801  Sterimol/B1: 2.97165  Sterimol/B2: 4.50144  Sterimol/B3: 4.9018
  Sterimol/B4: 5.2483  Sterimol/L: 15.7042 
 
 Surface and Volume Properties
  Accessible surface: 536.56  Positive charged surface: 416.311  Negative charged surface: 120.248  Volume: 286.125
  Hydrophobic surface: 405.611  Hydrophilic surface: 130.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02107258
KEYORGANICS-ZINC01402180