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IFLAB-ZINC00139190

 MMsINC code: MMs01974998
Type: Neutral
Formula: C10H11N5O4
SMILES:   O1C2n3c4ncnc(N)c4nc3OC2C(O)C1CO
InChI:   InChI=1/C10H11N5O4/c11-7-4-8(13-2-12-7)15-9-6(19-10(15)14-4)5(17)3(1-16)18-9/h2-3,5-6,9,16-17H,1H2,(H2,11,12,13)/t3-,5+,6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.229 g/mol  logS: -1.96618  SlogP: -1.4844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701974  Sterimol/B1: 2.45766  Sterimol/B2: 2.60131  Sterimol/B3: 3.87518
  Sterimol/B4: 5.80005  Sterimol/L: 13.5054 
 
 Surface and Volume Properties
  Accessible surface: 441.699  Positive charged surface: 332.965  Negative charged surface: 108.734  Volume: 213.875
  Hydrophobic surface: 142.615  Hydrophilic surface: 299.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.