MMsINC Database Search


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MMsINC code: MMs03107802

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1ncnc(Nc2ccccc2)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2106 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.65464	SlogP: 3.589	Reactive groups: 0

Topological Properties
Globularity: 0.0123834	Sterimol/B1: 2.92	Sterimol/B2: 2.93967	Sterimol/B3: 3.66297
Sterimol/B4: 4.95548	Sterimol/L: 19.7531

Surface and Volume Properties
Accessible surface: 579.431	Positive charged surface: 384.389	Negative charged surface: 189.389	Volume: 314.125
Hydrophobic surface: 470.771	Hydrophilic surface: 108.66

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.