MMsINC Database Search


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MMsINC code: MMs00698900

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C1c2c(N(CNc3ncccc3)C1=O)cccc2

InChI:

InChI=1/C14H11N3O2/c18-13-10-5-1-2-6-11(10)17(14(13)19)9-16-12-7-3-4-8-15-12/h1-8H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4237 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -2.28415	SlogP: 1.6805	Reactive groups: 0

Topological Properties
Globularity: 0.0863918	Sterimol/B1: 2.89341	Sterimol/B2: 3.53872	Sterimol/B3: 4.18811
Sterimol/B4: 5.28316	Sterimol/L: 14.2853

Surface and Volume Properties
Accessible surface: 454.994	Positive charged surface: 269.526	Negative charged surface: 185.468	Volume: 233.375
Hydrophobic surface: 321.427	Hydrophilic surface: 133.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.