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MMsINC code: MMs00266210

Type: Ionized
Formula: C₁₈H₁₈N₅O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)C)C

InChI:

InChI=1/C18H19N5O4/c1-11-4-6-12(7-5-11)21-8-3-9-22-14-15(19-17(21)22)20(2)18(27)23(16(14)26)10-13(24)25/h4-7H,3,8-10H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.00429 kcal/mol

Physical Properties
Molecular Weight: 368.373 g/mol	logS: -4.12216	SlogP: 0.76162	Reactive groups: 0

Topological Properties
Globularity: 0.0388853	Sterimol/B1: 3.3277	Sterimol/B2: 3.76596	Sterimol/B3: 3.82454
Sterimol/B4: 7.62216	Sterimol/L: 18.1525

Surface and Volume Properties
Accessible surface: 597.333	Positive charged surface: 386.07	Negative charged surface: 211.263	Volume: 329.75
Hydrophobic surface: 422.204	Hydrophilic surface: 175.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00266209
ASINEX-ZINC02241007