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CHEMDIV-ZINC04991847

 MMsINC code: MMs00977112
Type: Neutral
Formula: C14H17N3O
SMILES:   Oc1n(nc(c1)C1CCNCC1)-c1ccccc1
InChI:   InChI=1/C14H17N3O/c18-14-10-13(11-6-8-15-9-7-11)16-17(14)12-4-2-1-3-5-12/h1-5,10-11,15,18H,6-9H2

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Potential Energy
Epot(MMFF94)=64.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -1.86993  SlogP: 2.0449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075532  Sterimol/B1: 3.34353  Sterimol/B2: 3.67733  Sterimol/B3: 3.76843
  Sterimol/B4: 5.20743  Sterimol/L: 14.974 
 
 Surface and Volume Properties
  Accessible surface: 478.394  Positive charged surface: 313.208  Negative charged surface: 165.185  Volume: 241.5
  Hydrophobic surface: 398.63  Hydrophilic surface: 79.764
 
 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


MMs00977113
CHEMDIV-ZINC04991847