MMsINC Database Search


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MMsINC code: MMs03110019

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc(NCc2ccccc2)ccn1

InChI:

InChI=1/C18H15N3O2/c1-2-4-13(5-3-1)11-20-17-8-9-19-18(21-17)14-6-7-15-16(10-14)23-12-22-15/h1-10H,11-12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.209 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.80412	SlogP: 3.7508	Reactive groups: 0

Topological Properties
Globularity: 0.0343532	Sterimol/B1: 2.98392	Sterimol/B2: 3.61633	Sterimol/B3: 3.61972
Sterimol/B4: 7.14303	Sterimol/L: 18.5615

Surface and Volume Properties
Accessible surface: 563.02	Positive charged surface: 362.478	Negative charged surface: 195.416	Volume: 290.875
Hydrophobic surface: 453.984	Hydrophilic surface: 109.036

Pharmacophoric Properties
Hydrogen bond donors: 1	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.