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PUBCHEM-ZINC05962951

 MMsINC code: MMs03463272
Type: Neutral
Formula: C15H20N6O
SMILES:   OC(CNC(C)C)Cn1c2ncnc(-n3cccc3)c2nc1
InChI:   InChI=1/C15H20N6O/c1-11(2)16-7-12(22)8-21-10-19-13-14(17-9-18-15(13)21)20-5-3-4-6-20/h3-6,9-12,16,22H,7-8H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.366 g/mol  logS: -2.05712  SlogP: 1.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514128  Sterimol/B1: 2.34613  Sterimol/B2: 3.48837  Sterimol/B3: 5.00556
  Sterimol/B4: 5.83109  Sterimol/L: 18.0839 
 
 Surface and Volume Properties
  Accessible surface: 573.011  Positive charged surface: 412.204  Negative charged surface: 160.808  Volume: 294.625
  Hydrophobic surface: 380.672  Hydrophilic surface: 192.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03463273
PUBCHEM-ZINC05962951