MMsINC Database Search


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MMsINC code: MMs01280153

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O\N=C\c1cn(nc1C)-c1ccccc1

InChI:

InChI=1/C11H11N3O/c1-9-10(7-12-15)8-14(13-9)11-5-3-2-4-6-11/h2-8,15H,1H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2828 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -1.67351	SlogP: 1.98882	Reactive groups: 0

Topological Properties
Globularity: 0.00550553	Sterimol/B1: 2.10034	Sterimol/B2: 2.40151	Sterimol/B3: 2.51234
Sterimol/B4: 5.73099	Sterimol/L: 14.553

Surface and Volume Properties
Accessible surface: 419.799	Positive charged surface: 237.669	Negative charged surface: 182.129	Volume: 199
Hydrophobic surface: 302.441	Hydrophilic surface: 117.358

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.