MMsINC Database Search


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MMsINC code: MMs02925999

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(NC(C)c1cc(-n2cccc2)ccc1)c1n(ncc1)C

InChI:

InChI=1/C17H18N4O/c1-13(19-17(22)16-8-9-18-20(16)2)14-6-5-7-15(12-14)21-10-3-4-11-21/h3-13H,1-2H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7768 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -2.27018	SlogP: 3.1565	Reactive groups: 0

Topological Properties
Globularity: 0.0877269	Sterimol/B1: 1.969	Sterimol/B2: 3.70603	Sterimol/B3: 5.5904
Sterimol/B4: 6.00127	Sterimol/L: 16.7569

Surface and Volume Properties
Accessible surface: 553.916	Positive charged surface: 332.129	Negative charged surface: 221.787	Volume: 293.625
Hydrophobic surface: 444.009	Hydrophilic surface: 109.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.