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NCID-ZINC04994711

 MMsINC code: MMs02425762
Type: Neutral
Formula: C17H18N6O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(Cc3ccc([N+](=O)[O-])cc3)C(=N)c2nc1
InChI:   InChI=1/C17H18N6O6/c18-15-12-16(22(8-19-12)17-14(26)13(25)11(6-24)29-17)20-7-21(15)5-9-1-3-10(4-2-9)23(27)28/h1-4,7-8,11,13-14,17-18,24-26H,5-6H2/b18-15+/t11-,13+,14+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=139.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.367 g/mol  logS: -3.26763  SlogP: 0.26567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988346  Sterimol/B1: 2.59904  Sterimol/B2: 3.12375  Sterimol/B3: 4.84511
  Sterimol/B4: 7.98398  Sterimol/L: 16.0105 
 
 Surface and Volume Properties
  Accessible surface: 626.165  Positive charged surface: 398.846  Negative charged surface: 227.319  Volume: 340.375
  Hydrophobic surface: 315.067  Hydrophilic surface: 311.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02425763
NCID-ZINC04994711