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FDA-ZINC00008496

 MMsINC code: MMs01724998
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(N)c1cc2c3CC(NC)CCc3[nH]c2cc1
InChI:   InChI=1/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.26743  SlogP: 1.34344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314876  Sterimol/B1: 2.53264  Sterimol/B2: 3.12277  Sterimol/B3: 3.75398
  Sterimol/B4: 5.93569  Sterimol/L: 14.7933 
 
 Surface and Volume Properties
  Accessible surface: 467.133  Positive charged surface: 338.384  Negative charged surface: 122.962  Volume: 240.375
  Hydrophobic surface: 311.981  Hydrophilic surface: 155.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01724999
FDA-ZINC00008496