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PUBCHEM-ZINC05013114

 MMsINC code: MMs03189576
Type: Ionized
Formula: C13H13N4O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=Cn3c(ncc3)-c2cc1
InChI:   InChI=1/C13H13N4O4/c18-5-8-9(19)10(20)13(21-8)17-3-1-7-11-14-2-4-16(11)6-15-12(7)17/h1-4,6,8-10,13,18-19H,5H2/q-1/t8-,9+,10+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=69.2336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.271 g/mol  logS: -1.41009  SlogP: 0.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927612  Sterimol/B1: 2.46094  Sterimol/B2: 3.56602  Sterimol/B3: 4.6615
  Sterimol/B4: 6.23563  Sterimol/L: 15.0759 
 
 Surface and Volume Properties
  Accessible surface: 482.097  Positive charged surface: 302.476  Negative charged surface: 179.621  Volume: 247.125
  Hydrophobic surface: 276.218  Hydrophilic surface: 205.879
 
 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:


MMs03189575
PUBCHEM-ZINC05013114