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MMsINC code: MMs00506323

Type: Ionized
Formula: C₁₉H₁₈N₅O₄-

SMILES:

O=C1N(C(=O)CC1N1CCN(CC1)c1ncccn1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H19N5O4/c25-16-12-15(17(26)24(16)14-4-2-13(3-5-14)18(27)28)22-8-10-23(11-9-22)19-20-6-1-7-21-19/h1-7,15H,8-12H2,(H,27,28)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.264 kcal/mol

Physical Properties
Molecular Weight: 380.384 g/mol	logS: -3.40198	SlogP: -0.7058	Reactive groups: 0

Topological Properties
Globularity: 0.0765303	Sterimol/B1: 3.06468	Sterimol/B2: 3.53319	Sterimol/B3: 4.19371
Sterimol/B4: 7.69459	Sterimol/L: 18.6806

Surface and Volume Properties
Accessible surface: 621.915	Positive charged surface: 404.163	Negative charged surface: 217.753	Volume: 341.625
Hydrophobic surface: 438.485	Hydrophilic surface: 183.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00506322
CHEMBLOCK-ZINC00705008