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MMsINC code: MMs01734739

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C18H14N4O/c23-18(15-6-3-4-12-8-9-19-17(12)15)22-21-11-13-10-20-16-7-2-1-5-14(13)16/h1-11,19-20H,(H,22,23)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.11795	SlogP: 3.4131	Reactive groups: 0

Topological Properties
Globularity: 7.75267e-07	Sterimol/B1: 2.0992	Sterimol/B2: 2.10993	Sterimol/B3: 2.6559
Sterimol/B4: 7.16448	Sterimol/L: 17.0425

Surface and Volume Properties
Accessible surface: 550.004	Positive charged surface: 292.534	Negative charged surface: 245.987	Volume: 290.875
Hydrophobic surface: 393.275	Hydrophilic surface: 156.729

Pharmacophoric Properties
Hydrogen bond donors: 3	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.