MMsINC Database Search


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MMsINC code: MMs01883480

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

o1c2c(nc(nc2Nc2ccncc2)C)c2c1cccc2

InChI:

InChI=1/C16H12N4O/c1-10-18-14-12-4-2-3-5-13(12)21-15(14)16(19-10)20-11-6-8-17-9-7-11/h2-9H,1H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9458 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -4.21428	SlogP: 3.82302	Reactive groups: 0

Topological Properties
Globularity: 0.0204883	Sterimol/B1: 2.20362	Sterimol/B2: 2.53862	Sterimol/B3: 3.22463
Sterimol/B4: 7.97106	Sterimol/L: 15.2503

Surface and Volume Properties
Accessible surface: 506.398	Positive charged surface: 335.848	Negative charged surface: 164.894	Volume: 258.875
Hydrophobic surface: 424.877	Hydrophilic surface: 81.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.