MMsINC Database Search


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MMsINC code: MMs02747747

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C(N1c2c(cccc2)C(=NC1C#N)C)c1ccccc1

InChI:

InChI=1/C17H13N3O/c1-12-14-9-5-6-10-15(14)20(16(11-18)19-12)17(21)13-7-3-2-4-8-13/h2-10,16H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.866 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.06286	SlogP: 3.00568	Reactive groups: 0

Topological Properties
Globularity: 0.119559	Sterimol/B1: 2.46623	Sterimol/B2: 2.6741	Sterimol/B3: 5.95014
Sterimol/B4: 7.52939	Sterimol/L: 14.0005

Surface and Volume Properties
Accessible surface: 492.418	Positive charged surface: 249.016	Negative charged surface: 243.402	Volume: 267.375
Hydrophobic surface: 384.526	Hydrophilic surface: 107.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.