MMsINC Database Search


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MMsINC code: MMs02612782

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O(C)c1nc(nc(OC)c1)N1CCN(CC1)C(=O)c1ccccc1N

InChI:

InChI=1/C17H21N5O3/c1-24-14-11-15(25-2)20-17(19-14)22-9-7-21(8-10-22)16(23)12-5-3-4-6-13(12)18/h3-6,11H,7-10,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.485 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -3.24437	SlogP: 1.0384	Reactive groups: 0

Topological Properties
Globularity: 0.0973951	Sterimol/B1: 2.28665	Sterimol/B2: 3.31803	Sterimol/B3: 4.87776
Sterimol/B4: 9.51445	Sterimol/L: 15.3447

Surface and Volume Properties
Accessible surface: 593.994	Positive charged surface: 454.236	Negative charged surface: 139.758	Volume: 323
Hydrophobic surface: 453.646	Hydrophilic surface: 140.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.