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MMsINC code: MMs03075743

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1nccn1CCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C18H15N5O2/c24-23(25)18-20-10-12-22(18)11-9-19-17-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)17/h1-8,10,12H,9,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.115 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -5.3011	SlogP: 3.8712	Reactive groups: 0

Topological Properties
Globularity: 0.0797005	Sterimol/B1: 2.48948	Sterimol/B2: 2.9055	Sterimol/B3: 3.84908
Sterimol/B4: 9.7176	Sterimol/L: 13.6026

Surface and Volume Properties
Accessible surface: 552.154	Positive charged surface: 301.433	Negative charged surface: 242.371	Volume: 304.125
Hydrophobic surface: 399.058	Hydrophilic surface: 153.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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.