MMsINC Database Search


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MMsINC code: MMs00061282

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccncc1)c1ncccc1

InChI:

InChI=1/C18H14N4O/c23-18-14-5-1-2-6-15(14)21-17(13-8-11-19-12-9-13)22(18)16-7-3-4-10-20-16/h1-12,17,21H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8309 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -2.63779	SlogP: 3.3432	Reactive groups: 0

Topological Properties
Globularity: 0.205568	Sterimol/B1: 2.15386	Sterimol/B2: 3.13057	Sterimol/B3: 4.69774
Sterimol/B4: 7.9665	Sterimol/L: 14.1696

Surface and Volume Properties
Accessible surface: 517.061	Positive charged surface: 333.944	Negative charged surface: 183.117	Volume: 285.75
Hydrophobic surface: 447.178	Hydrophilic surface: 69.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.