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MAYBRIDGE-ZINC00135734

 MMsINC code: MMs02138208
Type: Ionized
Formula: C10H12N5O3-
SMILES:   O1C(C)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H12N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16H,1H3,(H2,11,12,13)/q-1/t4-,6-,7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.238 g/mol  logS: -1.56395  SlogP: -0.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066529  Sterimol/B1: 2.08748  Sterimol/B2: 2.56836  Sterimol/B3: 4.42401
  Sterimol/B4: 5.94063  Sterimol/L: 13.164 
 
 Surface and Volume Properties
  Accessible surface: 429.785  Positive charged surface: 292.08  Negative charged surface: 137.706  Volume: 216
  Hydrophobic surface: 170.625  Hydrophilic surface: 259.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02138207
MAYBRIDGE-ZINC00135734