MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00478126

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C1N(N=C(C(Nc2ccccc2)=C1)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.761 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.27407	SlogP: 2.8587	Reactive groups: 0

Topological Properties
Globularity: 0.194683	Sterimol/B1: 4.01637	Sterimol/B2: 4.18709	Sterimol/B3: 4.97473
Sterimol/B4: 5.0496	Sterimol/L: 12.8966

Surface and Volume Properties
Accessible surface: 494.664	Positive charged surface: 320.925	Negative charged surface: 173.739	Volume: 271.75
Hydrophobic surface: 425.944	Hydrophilic surface: 68.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.