MMsINC Database Search


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MMsINC code: MMs01742207

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

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

InChI:

InChI=1/C19H18N4O/c1-12-3-8-16-15(9-12)17-18(23-16)19(22-11-21-17)20-10-13-4-6-14(24-2)7-5-13/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)=51.974 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.79304	SlogP: 4.30662	Reactive groups: 0

Topological Properties
Globularity: 0.0342973	Sterimol/B1: 3.29361	Sterimol/B2: 3.59286	Sterimol/B3: 4.1727
Sterimol/B4: 6.88143	Sterimol/L: 18.9761

Surface and Volume Properties
Accessible surface: 599.751	Positive charged surface: 404.071	Negative charged surface: 190.052	Volume: 311.625
Hydrophobic surface: 485.774	Hydrophilic surface: 113.977

Pharmacophoric Properties
Hydrogen bond donors: 2	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.