MMsINC Database Search


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MMsINC code: MMs00518240

Type: Neutral
Formula: C₂₃H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nc2n(N=C(C(=N2)c2ccccc2)c2ccccc2)c1

InChI:

InChI=1/C23H15N5O2/c29-28(30)19-13-11-16(12-14-19)20-15-27-23(24-20)25-21(17-7-3-1-4-8-17)22(26-27)18-9-5-2-6-10-18/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.731 kcal/mol

Physical Properties
Molecular Weight: 393.406 g/mol	logS: -8.34858	SlogP: 4.8451	Reactive groups: 0

Topological Properties
Globularity: 0.0192448	Sterimol/B1: 2.78797	Sterimol/B2: 2.89242	Sterimol/B3: 3.48016
Sterimol/B4: 8.66689	Sterimol/L: 18.7385

Surface and Volume Properties
Accessible surface: 640.557	Positive charged surface: 311.667	Negative charged surface: 328.889	Volume: 361
Hydrophobic surface: 479.983	Hydrophilic surface: 160.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.