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OAKWOOD-ZINC04299058

 MMsINC code: MMs02552617
Type: Neutral
Formula: C11H15N3O
SMILES:   O=C(N1CCC(N)CC1)c1ccncc1
InChI:   InChI=1/C11H15N3O/c12-10-3-7-14(8-4-10)11(15)9-1-5-13-6-2-9/h1-2,5-6,10H,3-4,7-8,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -0.41062  SlogP: 0.6449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151212  Sterimol/B1: 2.59536  Sterimol/B2: 3.24023  Sterimol/B3: 4.32062
  Sterimol/B4: 4.8225  Sterimol/L: 12.2158 
 
 Surface and Volume Properties
  Accessible surface: 412.078  Positive charged surface: 319.62  Negative charged surface: 92.4582  Volume: 204.125
  Hydrophobic surface: 303.311  Hydrophilic surface: 108.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02552618
OAKWOOD-ZINC04299058