MMsINC Database Search


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MMsINC code: MMs00805846

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1cc2nccnc2cc1)C

InChI:

InChI=1/C16H17N3O3/c1-22-16(21)11-4-8-19(9-5-11)15(20)12-2-3-13-14(10-12)18-7-6-17-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1201 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -1.44125	SlogP: 1.655	Reactive groups: 0

Topological Properties
Globularity: 0.0863893	Sterimol/B1: 2.55714	Sterimol/B2: 3.22312	Sterimol/B3: 4.32678
Sterimol/B4: 7.23869	Sterimol/L: 16.1227

Surface and Volume Properties
Accessible surface: 536.143	Positive charged surface: 403.629	Negative charged surface: 132.514	Volume: 279.875
Hydrophobic surface: 425.936	Hydrophilic surface: 110.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.