MMsINC Database Search


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MMsINC code: MMs00120091

Type: Ionized
Formula: C₁₄H₁₈N₅O₄-

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)[O-])N1CCCCCC1)C

InChI:

InChI=1/C14H19N5O4/c1-17-11-10(12(22)16-14(17)23)19(8-9(20)21)13(15-11)18-6-4-2-3-5-7-18/h2-8H2,1H3,(H,20,21)(H,16,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.3131 kcal/mol

Physical Properties
Molecular Weight: 320.329 g/mol	logS: -2.53568	SlogP: -0.4206	Reactive groups: 0

Topological Properties
Globularity: 0.0721258	Sterimol/B1: 2.0764	Sterimol/B2: 2.90934	Sterimol/B3: 3.8041
Sterimol/B4: 8.22532	Sterimol/L: 14.1495

Surface and Volume Properties
Accessible surface: 509.82	Positive charged surface: 354.779	Negative charged surface: 155.041	Volume: 283.125
Hydrophobic surface: 293.671	Hydrophilic surface: 216.149

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:

MMs00120090
ASINEX-ZINC00334518