MMsINC Database Search


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MMsINC code: MMs02625930

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C1N(c2cccnc2N(c2c1cc(cc2)C)CC)C

InChI:

InChI=1/C16H17N3O/c1-4-19-13-8-7-11(2)10-12(13)16(20)18(3)14-6-5-9-17-15(14)19/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.27 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.2089	SlogP: 3.13802	Reactive groups: 0

Topological Properties
Globularity: 0.303782	Sterimol/B1: 2.11715	Sterimol/B2: 2.56422	Sterimol/B3: 6.45543
Sterimol/B4: 6.8131	Sterimol/L: 12.753

Surface and Volume Properties
Accessible surface: 485.563	Positive charged surface: 331.359	Negative charged surface: 154.204	Volume: 267.875
Hydrophobic surface: 421.618	Hydrophilic surface: 63.945

Pharmacophoric Properties
Hydrogen bond donors: 0	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.