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NCID-ZINC01577779

 MMsINC code: MMs02235969
Type: Neutral
Formula: C14H20N6O3
SMILES:   O(CCCNC=1NC(N=C(N=1)N)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H20N6O3/c1-14(2)18-12(15)17-13(19-14)16-8-3-9-23-11-6-4-10(5-7-11)20(21)22/h4-7H,3,8-9H2,1-2H3,(H4,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.353 g/mol  logS: -3.82433  SlogP: 0.9633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024146  Sterimol/B1: 2.54917  Sterimol/B2: 3.27783  Sterimol/B3: 4.10234
  Sterimol/B4: 5.95965  Sterimol/L: 19.9707 
 
 Surface and Volume Properties
  Accessible surface: 600.452  Positive charged surface: 385.575  Negative charged surface: 214.877  Volume: 295.875
  Hydrophobic surface: 339.556  Hydrophilic surface: 260.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.