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ASINEX-ZINC00266862

 MMsINC code: MMs00103306
Type: Neutral
Formula: C10H13N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N)C
InChI:   InChI=1/C10H13N5O2/c1-5(2)4-15-6-7(12-9(15)11)14(3)10(17)13-8(6)16/h1,4H2,2-3H3,(H2,11,12)(H,13,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -1.63012  SlogP: 0.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949801  Sterimol/B1: 2.49221  Sterimol/B2: 2.56098  Sterimol/B3: 3.93088
  Sterimol/B4: 6.83536  Sterimol/L: 11.9417 
 
 Surface and Volume Properties
  Accessible surface: 421.435  Positive charged surface: 292.656  Negative charged surface: 128.779  Volume: 213
  Hydrophobic surface: 185.974  Hydrophilic surface: 235.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.