MMsINC Database Search


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

MMsINC code: MMs02545611

Type: Ionized
Formula: C₁₄H₁₉N₄O₂+

SMILES:

O(C)c1cc2c(ncnc2N2CC[NH2+]CC2)cc1OC

InChI:

InChI=1/C14H18N4O2/c1-19-12-7-10-11(8-13(12)20-2)16-9-17-14(10)18-5-3-15-4-6-18/h7-9,15H,3-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1404 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -2.36524	SlogP: 0.0304	Reactive groups: 0

Topological Properties
Globularity: 0.0677785	Sterimol/B1: 2.4995	Sterimol/B2: 2.97618	Sterimol/B3: 3.87966
Sterimol/B4: 9.44398	Sterimol/L: 14.1808

Surface and Volume Properties
Accessible surface: 504.6	Positive charged surface: 444.242	Negative charged surface: 56.8144	Volume: 267.75
Hydrophobic surface: 357.938	Hydrophilic surface: 146.662

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

Parent related molecule:

MMs02545610
OAKWOOD-ZINC02541360