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MMsINC code: MMs01186023

Type: Ionized
Formula: C₁₅H₁₈N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC)CCNC(=O)CC

InChI:

InChI=1/C15H19N3O3/c1-3-14(19)16-8-7-13-17-11-9-10(15(20)21)5-6-12(11)18(13)4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6637 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -2.5042	SlogP: 0.75477	Reactive groups: 0

Topological Properties
Globularity: 0.0364335	Sterimol/B1: 2.54542	Sterimol/B2: 3.42107	Sterimol/B3: 4.53668
Sterimol/B4: 4.70679	Sterimol/L: 17.796

Surface and Volume Properties
Accessible surface: 538.066	Positive charged surface: 342.308	Negative charged surface: 195.758	Volume: 279.75
Hydrophobic surface: 346.775	Hydrophilic surface: 191.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01186022
COMGENEX-ZINC06690586