MMsINC Database Search


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MMsINC code: MMs01902488

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C(NC)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C14H11N3O/c1-15-14(18)9-5-4-8-12-13(9)17-11-7-3-2-6-10(11)16-12/h2-8H,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5888 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -2.64569	SlogP: 2.1426	Reactive groups: 0

Topological Properties
Globularity: 0.00518411	Sterimol/B1: 2.37236	Sterimol/B2: 2.37762	Sterimol/B3: 2.42301
Sterimol/B4: 7.2784	Sterimol/L: 14.274

Surface and Volume Properties
Accessible surface: 455.274	Positive charged surface: 290.594	Negative charged surface: 164.68	Volume: 227.125
Hydrophobic surface: 360.366	Hydrophilic surface: 94.908

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.