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KEYORGANICS-ZINC04025613

 MMsINC code: MMs02117638
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C1NC(=Nc2c1cccc2)CN1CCCCC1C
InChI:   InChI=1/C15H19N3O/c1-11-6-4-5-9-18(11)10-14-16-13-8-3-2-7-12(13)15(19)17-14/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,16,17,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -3.1707  SlogP: 2.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858647  Sterimol/B1: 2.34981  Sterimol/B2: 2.84579  Sterimol/B3: 4.81201
  Sterimol/B4: 6.17818  Sterimol/L: 13.8016 
 
 Surface and Volume Properties
  Accessible surface: 481.23  Positive charged surface: 333.19  Negative charged surface: 148.04  Volume: 256.75
  Hydrophobic surface: 382.322  Hydrophilic surface: 98.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02117639
KEYORGANICS-ZINC04025613