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IBS-ZINC06645433

 MMsINC code: MMs01958849
Type: Neutral
Formula: C11H13N5O2
SMILES:   OC(=O)C1CCCN(C1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C11H13N5O2/c17-11(18)7-2-1-3-16(4-7)10-8-9(13-5-12-8)14-6-15-10/h5-7H,1-4H2,(H,17,18)(H,12,13,14,15)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.258 g/mol  logS: -2.01531  SlogP: 0.6539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049727  Sterimol/B1: 2.54804  Sterimol/B2: 2.93174  Sterimol/B3: 3.58993
  Sterimol/B4: 6.5126  Sterimol/L: 13.7742 
 
 Surface and Volume Properties
  Accessible surface: 438.572  Positive charged surface: 347.257  Negative charged surface: 91.3156  Volume: 218.375
  Hydrophobic surface: 238.837  Hydrophilic surface: 199.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01958850
IBS-ZINC06645433