MMsINC Database Search


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MMsINC code: MMs00552083

Type: Neutral
Formula: C₂₅H₁₉N₅O

SMILES:

O=C(N\N=C\c1ccccc1)c1nn(c(c1)-c1c2c([nH]c1)cccc2)-c1ccccc1

InChI:

InChI=1/C25H19N5O/c31-25(28-27-16-18-9-3-1-4-10-18)23-15-24(30(29-23)19-11-5-2-6-12-19)21-17-26-22-14-8-7-13-20(21)22/h1-17,26H,(H,28,31)/b27-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.98 kcal/mol

Physical Properties
Molecular Weight: 405.461 g/mol	logS: -6.53006	SlogP: 4.7845	Reactive groups: 0

Topological Properties
Globularity: 0.0230539	Sterimol/B1: 3.17409	Sterimol/B2: 3.47723	Sterimol/B3: 5.18977
Sterimol/B4: 7.9213	Sterimol/L: 20.2612

Surface and Volume Properties
Accessible surface: 718.678	Positive charged surface: 394.246	Negative charged surface: 321.439	Volume: 393
Hydrophobic surface: 576.802	Hydrophilic surface: 141.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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.