MMsINC Database Search


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MMsINC code: MMs02476506

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1n(c2-c3c(n(cc3C)C)CCc2c1)-c1ccccc1

InChI:

InChI=1/C17H17N3/c1-12-11-19(2)15-9-8-13-10-18-20(17(13)16(12)15)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.389 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -2.80349	SlogP: 3.64396	Reactive groups: 0

Topological Properties
Globularity: 0.0776726	Sterimol/B1: 2.3958	Sterimol/B2: 3.04913	Sterimol/B3: 3.89297
Sterimol/B4: 7.70255	Sterimol/L: 12.7955

Surface and Volume Properties
Accessible surface: 475.614	Positive charged surface: 341.644	Negative charged surface: 133.971	Volume: 266.5
Hydrophobic surface: 436.649	Hydrophilic surface: 38.965

Pharmacophoric Properties
Hydrogen bond donors: 0	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.