MMsINC Database Search


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MMsINC code: MMs00101539

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1c2c(cccc2)c(cc1NNc1ccccc1)C

InChI:

InChI=1/C16H15N3/c1-12-11-16(17-15-10-6-5-9-14(12)15)19-18-13-7-3-2-4-8-13/h2-11,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3466 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.89464	SlogP: 3.98222	Reactive groups: 0

Topological Properties
Globularity: 0.00307683	Sterimol/B1: 2.10668	Sterimol/B2: 2.31487	Sterimol/B3: 2.51177
Sterimol/B4: 7.59421	Sterimol/L: 16.0142

Surface and Volume Properties
Accessible surface: 498.03	Positive charged surface: 276.951	Negative charged surface: 215.768	Volume: 256.125
Hydrophobic surface: 448.4	Hydrophilic surface: 49.63

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