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NCID-ZINC04964204

 MMsINC code: MMs02420857
Type: Neutral
Formula: C11H11N5O2
SMILES:   O(C(=O)NCc1[nH]c2c(n1)cc1[nH]ncc1c2)C
InChI:   InChI=1/C11H11N5O2/c1-18-11(17)12-5-10-14-8-2-6-4-13-16-7(6)3-9(8)15-10/h2-4H,5H2,1H3,(H,12,17)(H,13,16)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.242 g/mol  logS: -2.14207  SlogP: 1.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414275  Sterimol/B1: 2.44281  Sterimol/B2: 3.71238  Sterimol/B3: 4.16136
  Sterimol/B4: 4.33356  Sterimol/L: 16.1264 
 
 Surface and Volume Properties
  Accessible surface: 464.59  Positive charged surface: 330.813  Negative charged surface: 127.833  Volume: 217
  Hydrophobic surface: 280.376  Hydrophilic surface: 184.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.