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KEYORGANICS-ZINC04050912

 MMsINC code: MMs02119084
Type: Neutral
Formula: C12H16N4O3
SMILES:   O=C(N)c1cc(N2CCN(CC2)C)ccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N4O3/c1-14-4-6-15(7-5-14)9-2-3-11(16(18)19)10(8-9)12(13)17/h2-3,8H,4-7H2,1H3,(H2,13,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -2.40137  SlogP: 0.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369545  Sterimol/B1: 2.73415  Sterimol/B2: 3.2421  Sterimol/B3: 4.0928
  Sterimol/B4: 4.87305  Sterimol/L: 14.3347 
 
 Surface and Volume Properties
  Accessible surface: 470.58  Positive charged surface: 324.194  Negative charged surface: 146.386  Volume: 238.625
  Hydrophobic surface: 289.937  Hydrophilic surface: 180.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02119085
KEYORGANICS-ZINC04050912