MMsINC Database Search


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MMsINC code: MMs01231558

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(N\N=C\c1ccccc1C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15N3O/c1-12-6-2-3-7-13(12)10-19-20-17(21)15-11-18-16-9-5-4-8-14(15)16/h2-11,18H,1H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7549 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.30197	SlogP: 3.24022	Reactive groups: 0

Topological Properties
Globularity: 0.00261121	Sterimol/B1: 2.10901	Sterimol/B2: 2.48504	Sterimol/B3: 2.68191
Sterimol/B4: 5.97749	Sterimol/L: 17.5908

Surface and Volume Properties
Accessible surface: 528.465	Positive charged surface: 299.646	Negative charged surface: 222.954	Volume: 273.625
Hydrophobic surface: 417.564	Hydrophilic surface: 110.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.