MMsINC Database Search


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MMsINC code: MMs00133923

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

[nH]1ncc2cc3c(nc12)c(ccc3C)C

InChI:

InChI=1/C12H11N3/c1-7-3-4-8(2)11-10(7)5-9-6-13-15-12(9)14-11/h3-6H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4865 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -4.12759	SlogP: 2.72794	Reactive groups: 0

Topological Properties
Globularity: 0.0214289	Sterimol/B1: 1.969	Sterimol/B2: 2.51206	Sterimol/B3: 2.51439
Sterimol/B4: 7.77286	Sterimol/L: 11.2873

Surface and Volume Properties
Accessible surface: 397.982	Positive charged surface: 256.053	Negative charged surface: 130.805	Volume: 193.75
Hydrophobic surface: 323.336	Hydrophilic surface: 74.646

Pharmacophoric Properties
Hydrogen bond donors: 3	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.