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PUBCHEM-ZINC01857651

 MMsINC code: MMs02828374
Type: Neutral
Formula: C10H12N4O3
SMILES:   O=C1NC(=O)N=C2N(CCO)C(C)=C(N=C12)C
InChI:   InChI=1/C10H12N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h15H,3-4H2,1-2H3,(H,13,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -1.54063  SlogP: -0.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110207  Sterimol/B1: 2.52177  Sterimol/B2: 3.00107  Sterimol/B3: 3.1844
  Sterimol/B4: 7.73513  Sterimol/L: 10.9631 
 
 Surface and Volume Properties
  Accessible surface: 409.475  Positive charged surface: 272.079  Negative charged surface: 137.396  Volume: 205.375
  Hydrophobic surface: 201.6  Hydrophilic surface: 207.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.