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CHEMDIV-ZINC06751421

MMsINC code: MMs01014402

Type: Ionized
Formula: C₂₀H₁₉N₄O₃-

SMILES:

O=C(N1CC(CCC1)C(=O)[O-])c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C20H20N4O3/c25-19(23-12-6-7-15(14-23)20(26)27)17-13-21-24(16-8-2-1-3-9-16)18(17)22-10-4-5-11-22/h1-5,8-11,13,15H,6-7,12,14H2,(H,26,27)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4848 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.397 g/mol	logS: -2.61643	SlogP: 1.2651	Reactive groups: 0

Topological Properties
Globularity: 0.161345	Sterimol/B1: 3.1135	Sterimol/B2: 3.47533	Sterimol/B3: 5.37666
Sterimol/B4: 7.29797	Sterimol/L: 15.0316

Surface and Volume Properties
Accessible surface: 592.327	Positive charged surface: 334.529	Negative charged surface: 257.798	Volume: 341.75
Hydrophobic surface: 445.722	Hydrophilic surface: 146.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01014401
CHEMDIV-ZINC06751421