MMsINC Database Search


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MMsINC code: MMs01116979

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O=C1N(C(=O)CC1)c1nn(c(c1)-c1c2c([nH]c1)cccc2)-c1ccccc1

InChI:

InChI=1/C21H16N4O2/c26-20-10-11-21(27)24(20)19-12-18(25(23-19)14-6-2-1-3-7-14)16-13-22-17-9-5-4-8-15(16)17/h1-9,12-13,22H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7379 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -4.93122	SlogP: 3.674	Reactive groups: 0

Topological Properties
Globularity: 0.0660927	Sterimol/B1: 2.57985	Sterimol/B2: 2.66249	Sterimol/B3: 4.06239
Sterimol/B4: 10.6325	Sterimol/L: 14.6189

Surface and Volume Properties
Accessible surface: 591.982	Positive charged surface: 326.54	Negative charged surface: 261.724	Volume: 332.75
Hydrophobic surface: 458.179	Hydrophilic surface: 133.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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.