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NCID-ZINC05822954

 MMsINC code: MMs02502826
Type: Neutral
Formula: C17H20N4O3
SMILES:   OC(Cc1ccccc1)C(N(N=Nc1ccc([N+](=O)[O-])cc1)C)C
InChI:   InChI=1/C17H20N4O3/c1-13(17(22)12-14-6-4-3-5-7-14)20(2)19-18-15-8-10-16(11-9-15)21(23)24/h3-11,13,17,22H,12H2,1-2H3/b19-18+/t13-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -3.97096  SlogP: 3.51737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101398  Sterimol/B1: 1.97863  Sterimol/B2: 3.64488  Sterimol/B3: 6.01164
  Sterimol/B4: 7.39019  Sterimol/L: 16.5575 
 
 Surface and Volume Properties
  Accessible surface: 601.392  Positive charged surface: 336.497  Negative charged surface: 264.895  Volume: 316.5
  Hydrophobic surface: 484.481  Hydrophilic surface: 116.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.