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CHEMBRIDGE-ZINC00439918

 MMsINC code: MMs00615776
Type: Neutral
Formula: C11H13N5O
SMILES:   O(C)c1nc(nc2c1cc(cc2)C)NC(N)=N
InChI:   InChI=1/C11H13N5O/c1-6-3-4-8-7(5-6)9(17-2)15-11(14-8)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.42433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.259 g/mol  logS: -3.92178  SlogP: 1.25219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139241  Sterimol/B1: 2.48952  Sterimol/B2: 2.51422  Sterimol/B3: 4.98566
  Sterimol/B4: 5.17286  Sterimol/L: 13.8175 
 
 Surface and Volume Properties
  Accessible surface: 435.45  Positive charged surface: 303.704  Negative charged surface: 126.882  Volume: 218.25
  Hydrophobic surface: 259.676  Hydrophilic surface: 175.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00615777
CHEMBRIDGE-ZINC00439918