MMsINC Database Search


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MMsINC code: MMs02659014

Type: Neutral
Formula: C₁₈H₁₃N₃

SMILES:

n1c(c2n(C=CC=C2)c1-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C18H13N3/c1-2-6-14(7-3-1)17-16-8-4-5-13-21(16)18(20-17)15-9-11-19-12-10-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3791 kcal/mol

Physical Properties
Molecular Weight: 271.323 g/mol	logS: -4.75952	SlogP: 4.1096	Reactive groups: 0

Topological Properties
Globularity: 0.0233089	Sterimol/B1: 2.63777	Sterimol/B2: 2.73459	Sterimol/B3: 3.94167
Sterimol/B4: 7.23882	Sterimol/L: 14.8369

Surface and Volume Properties
Accessible surface: 492.059	Positive charged surface: 291.203	Negative charged surface: 200.856	Volume: 269.875
Hydrophobic surface: 469.812	Hydrophilic surface: 22.247

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.