MMsINC Database Search


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MMsINC code: MMs00924048

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C1N(C(c2c1n[nH]c2C)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H16N4O/c1-11-6-8-13(9-7-11)22-17(14-5-3-4-10-19-14)15-12(2)20-21-16(15)18(22)23/h3-10,17H,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.208 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -3.41023	SlogP: 3.26684	Reactive groups: 0

Topological Properties
Globularity: 0.10996	Sterimol/B1: 3.03353	Sterimol/B2: 4.81059	Sterimol/B3: 4.9276
Sterimol/B4: 5.84017	Sterimol/L: 14.5558

Surface and Volume Properties
Accessible surface: 527.784	Positive charged surface: 319.625	Negative charged surface: 208.16	Volume: 290.375
Hydrophobic surface: 411.817	Hydrophilic surface: 115.967

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.