MMsINC Database Search


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MMsINC code: MMs00337979

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1O)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C18H15N3O2/c1-11-3-5-14-15(7-11)21-18(20-14)13(10-19)8-12-4-6-16(22)17(9-12)23-2/h3-9,22H,1-2H3,(H,20,21)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.518 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.43299	SlogP: 3.6497	Reactive groups: 0

Topological Properties
Globularity: 0.0214185	Sterimol/B1: 3.01189	Sterimol/B2: 3.01838	Sterimol/B3: 4.6536
Sterimol/B4: 4.82047	Sterimol/L: 17.5237

Surface and Volume Properties
Accessible surface: 569.765	Positive charged surface: 355.964	Negative charged surface: 213.8	Volume: 292.375
Hydrophobic surface: 421.24	Hydrophilic surface: 148.525

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.