MMsINC Database Search


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MMsINC code: MMs01227510

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/N)CC=C

InChI:

InChI=1/C11H11N3O/c1-2-7-14-9-6-4-3-5-8(9)10(13-12)11(14)15/h2-6H,1,7,12H2/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6322 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -2.61165	SlogP: 0.882	Reactive groups: 0

Topological Properties
Globularity: 0.072701	Sterimol/B1: 2.40052	Sterimol/B2: 3.55752	Sterimol/B3: 4.22794
Sterimol/B4: 6.71696	Sterimol/L: 11.6583

Surface and Volume Properties
Accessible surface: 402.519	Positive charged surface: 236.355	Negative charged surface: 166.164	Volume: 195.75
Hydrophobic surface: 229.057	Hydrophilic surface: 173.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.