MMsINC Database Search


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MMsINC code: MMs03084813

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C1CCC(Nc2ccc(cc2)C2=NNC(=O)CC2C)=C1C

InChI:

InChI=1/C17H19N3O2/c1-10-9-16(22)19-20-17(10)12-3-5-13(6-4-12)18-14-7-8-15(21)11(14)2/h3-6,10,18H,7-9H2,1-2H3,(H,19,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4764 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.81231	SlogP: 2.5955	Reactive groups: 1

Topological Properties
Globularity: 0.0808548	Sterimol/B1: 2.2944	Sterimol/B2: 3.28513	Sterimol/B3: 5.56148
Sterimol/B4: 5.59847	Sterimol/L: 16.4711

Surface and Volume Properties
Accessible surface: 544.03	Positive charged surface: 330.033	Negative charged surface: 213.997	Volume: 288.875
Hydrophobic surface: 370.071	Hydrophilic surface: 173.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.