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PUBCHEM-ZINC04823413

 MMsINC code: MMs03175439
Type: Neutral
Formula: C10H11N5O2
SMILES:   O1C(C2OC2C1n1c2ncnc(N)c2nc1)C
InChI:   InChI=1/C10H11N5O2/c1-4-6-7(17-6)10(16-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.231 g/mol  logS: -2.18899  SlogP: 0.1887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538951  Sterimol/B1: 2.44387  Sterimol/B2: 2.84616  Sterimol/B3: 3.64339
  Sterimol/B4: 5.32186  Sterimol/L: 13.8232 
 
 Surface and Volume Properties
  Accessible surface: 429.416  Positive charged surface: 307.043  Negative charged surface: 122.373  Volume: 204.25
  Hydrophobic surface: 213.185  Hydrophilic surface: 216.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.