MMsINC Database Search


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MMsINC code: MMs02658313

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1c2n(C=C(C=C2)CC)cc1-c1ccc(cc1)C#N

InChI:

InChI=1/C16H13N3/c1-2-12-5-8-16-18-15(11-19(16)10-12)14-6-3-13(9-17)4-7-14/h3-8,10-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0819 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -3.894	SlogP: 3.69948	Reactive groups: 0

Topological Properties
Globularity: 0.0172461	Sterimol/B1: 2.06511	Sterimol/B2: 3.0741	Sterimol/B3: 3.45906
Sterimol/B4: 5.28538	Sterimol/L: 17.6626

Surface and Volume Properties
Accessible surface: 493.763	Positive charged surface: 273.854	Negative charged surface: 219.909	Volume: 252.125
Hydrophobic surface: 363.225	Hydrophilic surface: 130.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.