MMsINC Database Search


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MMsINC code: MMs02298789

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O(C(C)(C)C)C(=O)NC1(c2c(nccc2)-c2ncccc12)C(=O)NN

InChI:

InChI=1/C17H19N5O3/c1-16(2,3)25-15(24)21-17(14(23)22-18)10-6-4-8-19-12(10)13-11(17)7-5-9-20-13/h4-9H,18H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.557 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.81805	SlogP: 1.5267	Reactive groups: 0

Topological Properties
Globularity: 0.196751	Sterimol/B1: 3.83921	Sterimol/B2: 4.16667	Sterimol/B3: 4.79118
Sterimol/B4: 7.21073	Sterimol/L: 14.5221

Surface and Volume Properties
Accessible surface: 564.887	Positive charged surface: 382.464	Negative charged surface: 182.424	Volume: 313.75
Hydrophobic surface: 344.012	Hydrophilic surface: 220.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.