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PUBCHEM-ZINC06621764

 MMsINC code: MMs03825374
Type: Neutral
Formula: C12H15N5O4
SMILES:   O=C/1N(CC(O)=O)C(=N\C\1=C/c1[nH]cnc1)C(N)C(O)C
InChI:   InChI=1/C12H15N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h2-3,5-6,10,18H,4,13H2,1H3,(H,14,15)(H,19,20)/b8-2+/t6-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=72.9664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -1.19632  SlogP: -1.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984142  Sterimol/B1: 3.22589  Sterimol/B2: 3.27343  Sterimol/B3: 3.85074
  Sterimol/B4: 6.56395  Sterimol/L: 14.0598 
 
 Surface and Volume Properties
  Accessible surface: 500.461  Positive charged surface: 354.297  Negative charged surface: 146.164  Volume: 259.625
  Hydrophobic surface: 237.455  Hydrophilic surface: 263.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.