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PUBCHEM-ZINC03871226

 MMsINC code: MMs03080305
Type: Neutral
Formula: C9H13N5O3
SMILES:   O=C1N=C(NC2=NCC(N=C12)C(O)C(O)C)N
InChI:   InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.235 g/mol  logS: -1.32041  SlogP: -2.6057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587476  Sterimol/B1: 2.72911  Sterimol/B2: 3.71191  Sterimol/B3: 3.77657
  Sterimol/B4: 5.01054  Sterimol/L: 13.6658 
 
 Surface and Volume Properties
  Accessible surface: 433.201  Positive charged surface: 305.504  Negative charged surface: 127.697  Volume: 206
  Hydrophobic surface: 129.493  Hydrophilic surface: 303.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.