MMsINC Database Search


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MMsINC code: MMs02258619

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

OC(CNC(Nc1ccccc1)=N)c1ccccc1

InChI:

InChI=1/C15H17N3O/c16-15(18-13-9-5-2-6-10-13)17-11-14(19)12-7-3-1-4-8-12/h1-10,14,19H,11H2,(H3,16,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4291 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.19431	SlogP: 2.45197	Reactive groups: 0

Topological Properties
Globularity: 0.0514204	Sterimol/B1: 3.38665	Sterimol/B2: 3.72099	Sterimol/B3: 3.81345
Sterimol/B4: 4.4875	Sterimol/L: 16.9605

Surface and Volume Properties
Accessible surface: 508.9	Positive charged surface: 307.382	Negative charged surface: 201.518	Volume: 258.25
Hydrophobic surface: 394.253	Hydrophilic surface: 114.647

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.