MMsINC Database Search


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MMsINC code: MMs03079647

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C1N2C(c3c1cccc3NC(=O)Nc1ncccc1)CCC2

InChI:

InChI=1/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.003 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.02009	SlogP: 3.1118	Reactive groups: 0

Topological Properties
Globularity: 0.0416335	Sterimol/B1: 2.98765	Sterimol/B2: 3.53476	Sterimol/B3: 3.81389
Sterimol/B4: 7.09098	Sterimol/L: 15.9326

Surface and Volume Properties
Accessible surface: 546.041	Positive charged surface: 365.43	Negative charged surface: 180.612	Volume: 287.75
Hydrophobic surface: 432.188	Hydrophilic surface: 113.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.