MMsINC Database Search


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MMsINC code: MMs02357599

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N\N=C\c1ccc(N(C)C)cc1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C19H18N4O/c1-23(2)17-9-7-14(8-10-17)12-21-22-19(24)16-11-15-5-3-4-6-18(15)20-13-16/h3-13H,1-2H3,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.622 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.0541	SlogP: 3.0647	Reactive groups: 0

Topological Properties
Globularity: 0.00233587	Sterimol/B1: 2.51324	Sterimol/B2: 2.51492	Sterimol/B3: 3.54957
Sterimol/B4: 4.76599	Sterimol/L: 20.9797

Surface and Volume Properties
Accessible surface: 600.479	Positive charged surface: 397.887	Negative charged surface: 197.273	Volume: 321.25
Hydrophobic surface: 504.059	Hydrophilic surface: 96.42

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.