MMsINC Database Search


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MMsINC code: MMs00572096

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O1C(C(N=C1c1ccncc1)c1ccncc1)c1ccncc1

InChI:

InChI=1/C18H14N4O/c1-7-19-8-2-13(1)16-17(14-3-9-20-10-4-14)23-18(22-16)15-5-11-21-12-6-15/h1-12,16-17H/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5145 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -1.7716	SlogP: 3.322	Reactive groups: 0

Topological Properties
Globularity: 0.0864265	Sterimol/B1: 2.23991	Sterimol/B2: 3.85578	Sterimol/B3: 4.12415
Sterimol/B4: 7.92209	Sterimol/L: 13.8366

Surface and Volume Properties
Accessible surface: 534.724	Positive charged surface: 402.956	Negative charged surface: 131.768	Volume: 290.125
Hydrophobic surface: 469.479	Hydrophilic surface: 65.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.