MMsINC Database Search


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

MMsINC code: MMs02887531

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)Cc1ccncc1

InChI:

InChI=1/C17H14N4O/c1-11-2-3-13-14(8-11)20-16-15(13)19-10-21(17(16)22)9-12-4-6-18-7-5-12/h2-8,10,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8298 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -3.40824	SlogP: 3.45352	Reactive groups: 0

Topological Properties
Globularity: 0.0681066	Sterimol/B1: 3.27125	Sterimol/B2: 3.50943	Sterimol/B3: 4.27251
Sterimol/B4: 4.6963	Sterimol/L: 15.7082

Surface and Volume Properties
Accessible surface: 518.695	Positive charged surface: 341.293	Negative charged surface: 172.639	Volume: 275.625
Hydrophobic surface: 401.68	Hydrophilic surface: 117.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.