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IBS-ZINC00198999

 MMsINC code: MMs01732238
Type: Neutral
Formula: C16H17N5O4
SMILES:   O(CC)c1cc2c(nc(nc2C)NC=2NC(=O)C(N=2)CC(O)=O)cc1
InChI:   InChI=1/C16H17N5O4/c1-3-25-9-4-5-11-10(6-9)8(2)17-15(18-11)21-16-19-12(7-13(22)23)14(24)20-16/h4-6,12H,3,7H2,1-2H3,(H,22,23)(H2,17,18,19,20,21,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -3.97913  SlogP: 1.07792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253197  Sterimol/B1: 2.95348  Sterimol/B2: 3.14161  Sterimol/B3: 4.14894
  Sterimol/B4: 7.98641  Sterimol/L: 16.853 
 
 Surface and Volume Properties
  Accessible surface: 581.634  Positive charged surface: 380.213  Negative charged surface: 196.013  Volume: 307
  Hydrophobic surface: 319.801  Hydrophilic surface: 261.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01732239
IBS-ZINC00198999