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IBS-ZINC02444184

MMsINC code: MMs01866525

Type: Ionized
Formula: C₁₉H₁₇N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)CCCC(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H18N4O4/c24-16(20-17(19(26)27)13-7-2-1-3-8-13)11-6-12-23-18(25)14-9-4-5-10-15(14)21-22-23/h1-5,7-10,17H,6,11-12H2,(H,20,24)(H,26,27)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9171 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.369 g/mol	logS: -4.03517	SlogP: 1.6242	Reactive groups: 0

Topological Properties
Globularity: 0.0542173	Sterimol/B1: 2.40794	Sterimol/B2: 3.67085	Sterimol/B3: 4.03556
Sterimol/B4: 7.31793	Sterimol/L: 18.2761

Surface and Volume Properties
Accessible surface: 632.495	Positive charged surface: 331.906	Negative charged surface: 300.588	Volume: 335.75
Hydrophobic surface: 480.647	Hydrophilic surface: 151.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01866524
IBS-ZINC02444184