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OAKWOOD-ZINC04294491

MMsINC code: MMs02552125

Type: Ionized
Formula: C14H16N3O2-
SMILES:   O=C([O-])c1c2c(nc(c1)C1CC1)n(nc2C)C(C)C
InChI:   InChI=1/C14H17N3O2/c1-7(2)17-13-12(8(3)16-17)10(14(18)19)6-11(15-13)9-4-5-9/h6-7,9H,4-5H2,1-3H3,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -3.35308  SlogP: 1.65702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108355  Sterimol/B1: 2.99305  Sterimol/B2: 3.41502  Sterimol/B3: 3.8566
  Sterimol/B4: 7.74642  Sterimol/L: 12.1799 
 
 Surface and Volume Properties
  Accessible surface: 495.072  Positive charged surface: 312.157  Negative charged surface: 176.877  Volume: 254.75
  Hydrophobic surface: 334.337  Hydrophilic surface: 160.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02552124
OAKWOOD-ZINC04294491