MMsINC Database Search


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MMsINC code: MMs02390125

Type: Neutral
Formula: C₁₇H₁₃N

SMILES:

n1c2c(cccc2)c(cc1)\C=C/c1ccccc1

InChI:

InChI=1/C17H13N/c1-2-6-14(7-3-1)10-11-15-12-13-18-17-9-5-4-8-16(15)17/h1-13H/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4068 kcal/mol

Physical Properties
Molecular Weight: 231.298 g/mol	logS: -4.8476	SlogP: 4.4052	Reactive groups: 0

Topological Properties
Globularity: 0.109549	Sterimol/B1: 2.4078	Sterimol/B2: 2.59733	Sterimol/B3: 4.62411
Sterimol/B4: 5.86775	Sterimol/L: 13.6122

Surface and Volume Properties
Accessible surface: 446.588	Positive charged surface: 256.345	Negative charged surface: 187.372	Volume: 240.875
Hydrophobic surface: 427.539	Hydrophilic surface: 19.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.