MMsINC Database Search


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MMsINC code: MMs01742418

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)CNc1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C19H18N4O2/c1-24-13-5-3-12(4-6-13)10-20-19-18-17(21-11-22-19)15-9-14(25-2)7-8-16(15)23-18/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)=62.1548 kcal/mol

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

Topological Properties
Globularity: 0.0316207	Sterimol/B1: 2.13041	Sterimol/B2: 2.82969	Sterimol/B3: 4.639
Sterimol/B4: 8.34468	Sterimol/L: 20.0175

Surface and Volume Properties
Accessible surface: 605.126	Positive charged surface: 433.341	Negative charged surface: 166.396	Volume: 321
Hydrophobic surface: 482.405	Hydrophilic surface: 122.721

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.