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MMsINC code: MMs03899541

Type: Ionized
Formula: C₁₄H₁₂N₅O₃-

SMILES:

O=C1N(C)C(=Nc2ncn(c12)CC(=O)[O-])Nc1ccccc1

InChI:

InChI=1/C14H13N5O3/c1-18-13(22)11-12(15-8-19(11)7-10(20)21)17-14(18)16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,17)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1691 kcal/mol

Physical Properties
Molecular Weight: 298.282 g/mol	logS: -2.96924	SlogP: 0.0846	Reactive groups: 0

Topological Properties
Globularity: 0.0328887	Sterimol/B1: 2.1332	Sterimol/B2: 2.24356	Sterimol/B3: 3.93601
Sterimol/B4: 7.33696	Sterimol/L: 15.5466

Surface and Volume Properties
Accessible surface: 511.772	Positive charged surface: 295.503	Negative charged surface: 216.269	Volume: 262.875
Hydrophobic surface: 336.083	Hydrophilic surface: 175.689

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:

MMs03899540
PUBCHEM-ZINC06909053