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MMsINC code: MMs02795986

Type: Ionized
Formula: C₁₉H₁₇N₄O₂-

SMILES:

O=C([O-])c1c2c(ncnc2Nc2ccc(N3CCCC3)cc2)ccc1

InChI:

InChI=1/C19H18N4O2/c24-19(25)15-4-3-5-16-17(15)18(21-12-20-16)22-13-6-8-14(9-7-13)23-10-1-2-11-23/h3-9,12H,1-2,10-11H2,(H,24,25)(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9296 kcal/mol

Physical Properties
Molecular Weight: 333.371 g/mol	logS: -4.77564	SlogP: 2.3371	Reactive groups: 0

Topological Properties
Globularity: 0.0155671	Sterimol/B1: 2.80521	Sterimol/B2: 3.19496	Sterimol/B3: 5.1246
Sterimol/B4: 5.42308	Sterimol/L: 18.025

Surface and Volume Properties
Accessible surface: 569.818	Positive charged surface: 370.117	Negative charged surface: 194.166	Volume: 315.875
Hydrophobic surface: 425.448	Hydrophilic surface: 144.37

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:

MMs02795985
PUBCHEM-ZINC01293066