MMsINC Database Search


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MMsINC code: MMs02636030

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C(C(C#N)c1[nH]c2c(n1)cccc2)c1ccncc1

InChI:

InChI=1/C15H10N4O/c16-9-11(14(20)10-5-7-17-8-6-10)15-18-12-3-1-2-4-13(12)19-15/h1-8,11H,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1767 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -2.76447	SlogP: 2.44798	Reactive groups: 0

Topological Properties
Globularity: 0.0909459	Sterimol/B1: 3.2614	Sterimol/B2: 3.67654	Sterimol/B3: 4.00943
Sterimol/B4: 5.37652	Sterimol/L: 15.068

Surface and Volume Properties
Accessible surface: 489.728	Positive charged surface: 271.385	Negative charged surface: 218.343	Volume: 247
Hydrophobic surface: 343.769	Hydrophilic surface: 145.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.