MMsINC Database Search


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MMsINC code: MMs03470722

Type: Tautomer
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(=N)Cc1[nH]cnc1

InChI:

InChI=1/C16H14N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,17H,8H2,(H,18,19)(H,20,21)/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8083 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.58347	SlogP: 2.76384	Reactive groups: 1

Topological Properties
Globularity: 0.0246168	Sterimol/B1: 2.86283	Sterimol/B2: 3.30405	Sterimol/B3: 4.13652
Sterimol/B4: 4.25954	Sterimol/L: 17.9372

Surface and Volume Properties
Accessible surface: 526.224	Positive charged surface: 338.607	Negative charged surface: 176.133	Volume: 266.75
Hydrophobic surface: 398.266	Hydrophilic surface: 127.958

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

search links for this molecule:

Parent related molecule:

MMs03470721
PUBCHEM-ZINC05975038