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MMsINC code: MMs03220752

Type: Neutral
Formula: C₁₈H₁₅N₅O₃

SMILES:

O=C1N=C(Nc2c1cc(cc2)CN(CC#C)c1ccc([N+](=O)[O-])cc1)N

InChI:

InChI=1/C18H15N5O3/c1-2-9-22(13-4-6-14(7-5-13)23(25)26)11-12-3-8-16-15(10-12)17(24)21-18(19)20-16/h1,3-8,10H,9,11H2,(H3,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7937 kcal/mol

Physical Properties
Molecular Weight: 349.35 g/mol	logS: -5.54285	SlogP: 2.38141	Reactive groups: 0

Topological Properties
Globularity: 0.084164	Sterimol/B1: 2.22185	Sterimol/B2: 3.53084	Sterimol/B3: 3.77378
Sterimol/B4: 9.99209	Sterimol/L: 16.1438

Surface and Volume Properties
Accessible surface: 586.935	Positive charged surface: 288.097	Negative charged surface: 298.838	Volume: 315.75
Hydrophobic surface: 312.508	Hydrophilic surface: 274.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.