MMsINC Database Search


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MMsINC code: MMs01734276

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O(c1ccc(cc1)C#N)c1nc(nc(c1)C)-c1ccccc1O

InChI:

InChI=1/C18H13N3O2/c1-12-10-17(23-14-8-6-13(11-19)7-9-14)21-18(20-12)15-4-2-3-5-16(15)22/h2-10,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5284 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -5.36974	SlogP: 3.8216	Reactive groups: 0

Topological Properties
Globularity: 0.0505176	Sterimol/B1: 2.27021	Sterimol/B2: 2.73752	Sterimol/B3: 3.60908
Sterimol/B4: 9.82039	Sterimol/L: 14.5112

Surface and Volume Properties
Accessible surface: 535.974	Positive charged surface: 293.388	Negative charged surface: 237.696	Volume: 289.125
Hydrophobic surface: 419.271	Hydrophilic surface: 116.703

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.