MMsINC Database Search


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MMsINC code: MMs01240514

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\N1CCCCC1

InChI:

InChI=1/C14H17N3/c1-4-8-17(9-5-1)16-11-12-10-15-14-7-3-2-6-13(12)14/h2-3,6-7,10-11,15H,1,4-5,8-9H2/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8985 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -2.30268	SlogP: 2.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0371491	Sterimol/B1: 2.55491	Sterimol/B2: 3.11388	Sterimol/B3: 3.26459
Sterimol/B4: 6.98106	Sterimol/L: 14.12

Surface and Volume Properties
Accessible surface: 463.84	Positive charged surface: 320.861	Negative charged surface: 138.135	Volume: 237.625
Hydrophobic surface: 395.442	Hydrophilic surface: 68.398

Pharmacophoric Properties
Hydrogen bond donors: 1	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.