MMsINC Database Search


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MMsINC code: MMs03003865

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

[nH]1c2cc(N)ccc2c2c1cc(N)cc2

InChI:

InChI=1/C12H11N3/c13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6,15H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.811 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -2.96322	SlogP: 2.4855	Reactive groups: 0

Topological Properties
Globularity: 7.78437e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 2.8403
Sterimol/B4: 5.10655	Sterimol/L: 13.528

Surface and Volume Properties
Accessible surface: 398.121	Positive charged surface: 241.891	Negative charged surface: 144.307	Volume: 197.25
Hydrophobic surface: 252.637	Hydrophilic surface: 145.484

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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.