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NCID-ZINC01663724

 MMsINC code: MMs02300059
Type: Neutral
Formula: C16H17N7O3
SMILES:   O(Cc1ccccc1)c1nc(nc2nc[nH]c12)N=NN(C(OCC)=O)C
InChI:   InChI=1/C16H17N7O3/c1-3-25-16(24)23(2)22-21-15-19-13-12(17-10-18-13)14(20-15)26-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,18,19,20)/b22-21+

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Potential Energy
Epot(MMFF94)=32.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.358 g/mol  logS: -4.85469  SlogP: 3.2853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290928  Sterimol/B1: 3.61713  Sterimol/B2: 3.61785  Sterimol/B3: 5.68961
  Sterimol/B4: 6.59316  Sterimol/L: 19.9684 
 
 Surface and Volume Properties
  Accessible surface: 661.954  Positive charged surface: 456.414  Negative charged surface: 205.541  Volume: 324.5
  Hydrophobic surface: 485.447  Hydrophilic surface: 176.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.