MMsINC Database Search


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MMsINC code: MMs00410925

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1c2c(cc(cc2)C)c(NCCN)cc1C

InChI:

InChI=1/C13H17N3/c1-9-3-4-12-11(7-9)13(15-6-5-14)8-10(2)16-12/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6126 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -2.24855	SlogP: 2.22224	Reactive groups: 0

Topological Properties
Globularity: 0.0243434	Sterimol/B1: 2.153	Sterimol/B2: 2.47124	Sterimol/B3: 2.51246
Sterimol/B4: 9.00141	Sterimol/L: 13.2491

Surface and Volume Properties
Accessible surface: 467.046	Positive charged surface: 323.374	Negative charged surface: 138.362	Volume: 229
Hydrophobic surface: 371.182	Hydrophilic surface: 95.864

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00410927
ASINEX-ZINC04949803