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PUBCHEM-ZINC00040151

 MMsINC code: MMs02628720
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.278 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: 0.0949622  Sterimol/B1: 2.26368  Sterimol/B2: 3.13865  Sterimol/B3: 5.02512
  Sterimol/B4: 5.437  Sterimol/L: 13.7581 
 
 Surface and Volume Properties
  Accessible surface: 438.468  Positive charged surface: 303.172  Negative charged surface: 135.296  Volume: 214.75
  Hydrophobic surface: 183.655  Hydrophilic surface: 254.813
 
 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:


MMs02628719
PUBCHEM-ZINC00040151