MMsINC Database Search


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MMsINC code: MMs00128942

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1nc(n(c1-c1ccccc1)-c1ccc(cc1)C)-c1ccncc1

InChI:

InChI=1/C20H16N4/c1-15-7-9-18(10-8-15)24-19(16-5-3-2-4-6-16)22-23-20(24)17-11-13-21-14-12-17/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.119 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -6.28835	SlogP: 4.30472	Reactive groups: 0

Topological Properties
Globularity: 0.0652331	Sterimol/B1: 1.969	Sterimol/B2: 3.38348	Sterimol/B3: 3.39957
Sterimol/B4: 9.57394	Sterimol/L: 14.7641

Surface and Volume Properties
Accessible surface: 546.566	Positive charged surface: 332.414	Negative charged surface: 214.153	Volume: 305.875
Hydrophobic surface: 493.651	Hydrophilic surface: 52.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.