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MMsINC code: MMs00344072

Type: Ionized
Formula: C₁₇H₁₇N₄O₃-

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)CCC(=O)[O-]

InChI:

InChI=1/C17H18N4O3/c1-2-9-21-17-12(10-11-5-3-4-6-13(11)18-17)16(20-21)19-14(22)7-8-15(23)24/h3-6,10H,2,7-9H2,1H3,(H,23,24)(H,19,20,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.438 kcal/mol

Physical Properties
Molecular Weight: 325.348 g/mol	logS: -4.44967	SlogP: 1.7295	Reactive groups: 0

Topological Properties
Globularity: 0.0242248	Sterimol/B1: 2.14546	Sterimol/B2: 2.43926	Sterimol/B3: 3.20055
Sterimol/B4: 11.2462	Sterimol/L: 17.3222

Surface and Volume Properties
Accessible surface: 599.273	Positive charged surface: 359.599	Negative charged surface: 228.783	Volume: 303.625
Hydrophobic surface: 402.574	Hydrophilic surface: 196.699

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00344071
ASINEX-ZINC04502264