MMsINC Database Search


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MMsINC code: MMs01643578

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(N\N=C(\C)/c1ncccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N4O/c1-11(14-7-4-5-9-17-14)19-20-16(21)13-10-18-15-8-3-2-6-12(13)15/h2-10,18H,1H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5108 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -3.02899	SlogP: 2.7169	Reactive groups: 0

Topological Properties
Globularity: 0.00236222	Sterimol/B1: 1.969	Sterimol/B2: 2.10042	Sterimol/B3: 2.51139
Sterimol/B4: 6.67378	Sterimol/L: 17.5817

Surface and Volume Properties
Accessible surface: 527.772	Positive charged surface: 302.684	Negative charged surface: 219.469	Volume: 272
Hydrophobic surface: 411.803	Hydrophilic surface: 115.969

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