MMsINC Database Search


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MMsINC code: MMs03470116

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O=C(N\N=C\C=C\c1ccccc1)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H18N4O/c28-23(27-24-16-8-11-17-9-2-1-3-10-17)19-13-5-4-12-18(19)22-25-20-14-6-7-15-21(20)26-22/h1-16H,(H,25,26)(H,27,28)/b11-8+,24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.29 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -7.14933	SlogP: 4.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0199074	Sterimol/B1: 3.03717	Sterimol/B2: 3.40777	Sterimol/B3: 5.88011
Sterimol/B4: 7.85734	Sterimol/L: 18.0047

Surface and Volume Properties
Accessible surface: 668.847	Positive charged surface: 374.213	Negative charged surface: 294.634	Volume: 359.75
Hydrophobic surface: 577.036	Hydrophilic surface: 91.811

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.