MMsINC Database Search


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MMsINC code: MMs00301599

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

Oc1ccccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C17H13N3O/c1-11-6-7-14-15(8-11)20-17(19-14)13(10-18)9-12-4-2-3-5-16(12)21/h2-9,21H,1H3,(H,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8543 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.38261	SlogP: 3.6411	Reactive groups: 0

Topological Properties
Globularity: 0.0134293	Sterimol/B1: 2.65969	Sterimol/B2: 2.78451	Sterimol/B3: 4.34607
Sterimol/B4: 4.81633	Sterimol/L: 17.0894

Surface and Volume Properties
Accessible surface: 522.563	Positive charged surface: 292.278	Negative charged surface: 230.285	Volume: 267.5
Hydrophobic surface: 388.298	Hydrophilic surface: 134.265

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.