MMsINC Database Search


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MMsINC code: MMs01736848

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(C)c1ccccc1CNc1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C19H18N4O2/c1-24-13-7-8-15-14(9-13)17-18(23-15)19(22-11-21-17)20-10-12-5-3-4-6-16(12)25-2/h3-9,11,23H,10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1521 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.3695	SlogP: 4.0068	Reactive groups: 0

Topological Properties
Globularity: 0.0805371	Sterimol/B1: 2.86671	Sterimol/B2: 4.4854	Sterimol/B3: 5.09205
Sterimol/B4: 7.09275	Sterimol/L: 18.2974

Surface and Volume Properties
Accessible surface: 604.792	Positive charged surface: 435.515	Negative charged surface: 162.618	Volume: 318.125
Hydrophobic surface: 488.625	Hydrophilic surface: 116.167

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.