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COMGENEX-ZINC06722015

MMsINC code: MMs01192675

Type: Ionized
Formula: C₁₉H₁₉N₄O₄-

SMILES:

O(CC(=O)NCCc1nc2cc(ccc2n1Cc1ccncc1)C(=O)[O-])C

InChI:

InChI=1/C19H20N4O4/c1-27-12-18(24)21-9-6-17-22-15-10-14(19(25)26)2-3-16(15)23(17)11-13-4-7-20-8-5-13/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,21,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4071 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.385 g/mol	logS: -2.62026	SlogP: 0.41457	Reactive groups: 0

Topological Properties
Globularity: 0.056493	Sterimol/B1: 2.91367	Sterimol/B2: 3.84548	Sterimol/B3: 4.03567
Sterimol/B4: 8.11431	Sterimol/L: 18.0018

Surface and Volume Properties
Accessible surface: 620.22	Positive charged surface: 425.457	Negative charged surface: 194.764	Volume: 343.875
Hydrophobic surface: 439.552	Hydrophilic surface: 180.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01192674
COMGENEX-ZINC06722015