MMsINC Database Search


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MMsINC code: MMs01889758

Type: Neutral
Formula: C₁₈H₁₂N₄

SMILES:

n1c2c(ccc1)c(N=Nc1c3c(nccc3)ccc1)ccc2

InChI:

InChI=1/C18H12N4/c1-7-15-13(5-3-11-19-15)17(9-1)21-22-18-10-2-8-16-14(18)6-4-12-20-16/h1-12H/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8827 kcal/mol

Physical Properties
Molecular Weight: 284.322 g/mol	logS: -4.45476	SlogP: 5.1984	Reactive groups: 0

Topological Properties
Globularity: 1.83196e-06	Sterimol/B1: 2.09744	Sterimol/B2: 2.11077	Sterimol/B3: 2.56023
Sterimol/B4: 7.93282	Sterimol/L: 16.1128

Surface and Volume Properties
Accessible surface: 511.407	Positive charged surface: 291.643	Negative charged surface: 208.693	Volume: 277.375
Hydrophobic surface: 468.629	Hydrophilic surface: 42.778

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.