MMsINC Database Search


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MMsINC code: MMs02613318

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(NCCc1ccccc1)c1ccc(nc1)-c1cn[nH]c1

InChI:

InChI=1/C17H16N4O/c22-17(18-9-8-13-4-2-1-3-5-13)14-6-7-16(19-10-14)15-11-20-21-12-15/h1-7,10-12H,8-9H2,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2426 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.93346	SlogP: 2.44417	Reactive groups: 0

Topological Properties
Globularity: 0.0294236	Sterimol/B1: 3.6172	Sterimol/B2: 3.61788	Sterimol/B3: 3.97137
Sterimol/B4: 4.28362	Sterimol/L: 19.5123

Surface and Volume Properties
Accessible surface: 563.737	Positive charged surface: 346.709	Negative charged surface: 217.028	Volume: 288.875
Hydrophobic surface: 414.797	Hydrophilic surface: 148.94

Pharmacophoric Properties
Hydrogen bond donors: 3	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.