MMsINC Database Search


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MMsINC code: MMs03233477

Type: Tautomer
Formula: C₁₇H₁₅N₃O

SMILES:

O(Cc1nc2n(c1)-c1c(N2C)cccc1)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-19-15-9-5-6-10-16(15)20-11-13(18-17(19)20)12-21-14-7-3-2-4-8-14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.75 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.38568	SlogP: 3.799	Reactive groups: 0

Topological Properties
Globularity: 0.00475639	Sterimol/B1: 2.18146	Sterimol/B2: 2.3777	Sterimol/B3: 2.51266
Sterimol/B4: 7.70624	Sterimol/L: 17.3208

Surface and Volume Properties
Accessible surface: 529.637	Positive charged surface: 330.328	Negative charged surface: 199.308	Volume: 275.375
Hydrophobic surface: 476.515	Hydrophilic surface: 53.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03233476
PUBCHEM-ZINC05286068