MMsINC Database Search


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MMsINC code: MMs00635829

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O(C)c1cc(ccc1)-c1nn(cc1C#N)-c1ccccc1

InChI:

InChI=1/C17H13N3O/c1-21-16-9-5-6-13(10-16)17-14(11-18)12-20(19-17)15-7-3-2-4-8-15/h2-10,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8973 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.33528	SlogP: 3.41958	Reactive groups: 0

Topological Properties
Globularity: 0.0176354	Sterimol/B1: 2.24393	Sterimol/B2: 2.65042	Sterimol/B3: 3.31092
Sterimol/B4: 8.37517	Sterimol/L: 15.6426

Surface and Volume Properties
Accessible surface: 526.557	Positive charged surface: 293.078	Negative charged surface: 233.479	Volume: 272.25
Hydrophobic surface: 416.878	Hydrophilic surface: 109.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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.