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MMsINC code: MMs03204759

Type: Ionized
Formula: C₁₅H₁₄N₅O₃-

SMILES:

O=C1N=CNc2n(cnc12)CCCNc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H15N5O3/c21-14-12-13(17-8-18-14)20(9-19-12)7-1-6-16-11-4-2-10(3-5-11)15(22)23/h2-5,8-9,16H,1,6-7H2,(H,22,23)(H,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6759 kcal/mol

Physical Properties
Molecular Weight: 312.309 g/mol	logS: -3.07256	SlogP: 0.6092	Reactive groups: 0

Topological Properties
Globularity: 0.0576483	Sterimol/B1: 2.60545	Sterimol/B2: 3.6977	Sterimol/B3: 4.52483
Sterimol/B4: 5.04126	Sterimol/L: 18.9448

Surface and Volume Properties
Accessible surface: 552.72	Positive charged surface: 329.492	Negative charged surface: 223.228	Volume: 281.875
Hydrophobic surface: 303.617	Hydrophilic surface: 249.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03204758
PUBCHEM-ZINC05117169