MMsINC Database Search


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MMsINC code: MMs00084537

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(c2cc(N)ccc2nc1-c1ccc(N)cc1)-c1ccccc1

InChI:

InChI=1/C20H16N4/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-20)13-4-2-1-3-5-13/h1-12H,21-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.451 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -6.65702	SlogP: 4.1282	Reactive groups: 0

Topological Properties
Globularity: 0.0205313	Sterimol/B1: 2.36141	Sterimol/B2: 2.92073	Sterimol/B3: 2.97088
Sterimol/B4: 9.79687	Sterimol/L: 15.2821

Surface and Volume Properties
Accessible surface: 572.764	Positive charged surface: 335.44	Negative charged surface: 223.225	Volume: 307.5
Hydrophobic surface: 419.447	Hydrophilic surface: 153.317

Pharmacophoric Properties
Hydrogen bond donors: 2	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.