MMsINC Database Search


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MMsINC code: MMs02543197

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

OC(C)c1[nH]c2c(n1)cc(cc2)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N4O/c1-9(21)15-17-13-7-6-10(8-14(13)20-15)16-18-11-4-2-3-5-12(11)19-16/h2-9,21H,1H3,(H,17,20)(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2032 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.83999	SlogP: 3.255	Reactive groups: 0

Topological Properties
Globularity: 0.00972288	Sterimol/B1: 2.47192	Sterimol/B2: 2.80254	Sterimol/B3: 3.5429
Sterimol/B4: 6.33439	Sterimol/L: 17.5021

Surface and Volume Properties
Accessible surface: 514.738	Positive charged surface: 316.047	Negative charged surface: 198.691	Volume: 262
Hydrophobic surface: 376.546	Hydrophilic surface: 138.192

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.