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PUBCHEM-ZINC05853058

 MMsINC code: MMs03417966
Type: Neutral
Formula: C9H13N3O3
SMILES:   O=C1N=C(N)C=CN1COC(C=C)CO
InChI:   InChI=1/C9H13N3O3/c1-2-7(5-13)15-6-12-4-3-8(10)11-9(12)14/h2-4,7,13H,1,5-6H2,(H2,10,11,14)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -0.64965  SlogP: -0.1861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892799  Sterimol/B1: 2.45154  Sterimol/B2: 2.90905  Sterimol/B3: 4.04449
  Sterimol/B4: 6.0304  Sterimol/L: 12.7555 
 
 Surface and Volume Properties
  Accessible surface: 420.229  Positive charged surface: 281.023  Negative charged surface: 139.206  Volume: 198.125
  Hydrophobic surface: 191.492  Hydrophilic surface: 228.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.