MMsINC Database Search


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MMsINC code: MMs00600599

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

[nH]1nc2c(cc(NCc3ccc(cc3C)C)cc2)c1

InChI:

InChI=1/C16H17N3/c1-11-3-4-13(12(2)7-11)9-17-15-5-6-16-14(8-15)10-18-19-16/h3-8,10,17H,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5636 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.1798	SlogP: 4.05824	Reactive groups: 0

Topological Properties
Globularity: 0.0877001	Sterimol/B1: 2.6945	Sterimol/B2: 3.22468	Sterimol/B3: 4.20564
Sterimol/B4: 5.08644	Sterimol/L: 16.4234

Surface and Volume Properties
Accessible surface: 505.529	Positive charged surface: 299.466	Negative charged surface: 200.599	Volume: 260.875
Hydrophobic surface: 389.811	Hydrophilic surface: 115.718

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.