MMsINC Database Search


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MMsINC code: MMs01710080

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(N\N=C(\C)/c1ccncc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N4O/c1-11(12-6-8-17-9-7-12)19-20-16(21)14-10-18-15-5-3-2-4-13(14)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)=82.8825 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -2.87607	SlogP: 2.7169	Reactive groups: 0

Topological Properties
Globularity: 0.00244906	Sterimol/B1: 2.10269	Sterimol/B2: 2.1451	Sterimol/B3: 2.51143
Sterimol/B4: 6.72671	Sterimol/L: 17.4614

Surface and Volume Properties
Accessible surface: 520.195	Positive charged surface: 309.889	Negative charged surface: 204.687	Volume: 269.625
Hydrophobic surface: 401.868	Hydrophilic surface: 118.327

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.