MMsINC Database Search


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MMsINC code: MMs03348518

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

OC=1Nc2c(cccc2)C(=O)C=1c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C18H15N3O2/c1-9-7-13-14(8-10(9)2)20-17(19-13)15-16(22)11-5-3-4-6-12(11)21-18(15)23/h3-8H,1-2H3,(H,19,20)(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9302 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.8478	SlogP: 3.71474	Reactive groups: 1

Topological Properties
Globularity: 0.00424931	Sterimol/B1: 2.10418	Sterimol/B2: 2.51201	Sterimol/B3: 3.67587
Sterimol/B4: 5.44457	Sterimol/L: 17.1198

Surface and Volume Properties
Accessible surface: 531.778	Positive charged surface: 324.163	Negative charged surface: 207.615	Volume: 287.375
Hydrophobic surface: 421.87	Hydrophilic surface: 109.908

Pharmacophoric Properties
Hydrogen bond donors: 5	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.