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IBS-ZINC06645434

 MMsINC code: MMs01958851
Type: Neutral
Formula: C11H13N5O2
SMILES:   OC(=O)C1CCN(CC1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C11H13N5O2/c17-11(18)7-1-3-16(4-2-7)10-8-9(13-5-12-8)14-6-15-10/h5-7H,1-4H2,(H,17,18)(H,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2369 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: 0.0498581  Sterimol/B1: 2.51198  Sterimol/B2: 2.70249  Sterimol/B3: 3.48567
  Sterimol/B4: 6.82985  Sterimol/L: 13.7152 
 
 Surface and Volume Properties
  Accessible surface: 439.46  Positive charged surface: 352.724  Negative charged surface: 86.7355  Volume: 217.375
  Hydrophobic surface: 235.717  Hydrophilic surface: 203.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01958852
IBS-ZINC06645434