MMsINC Database Search


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MMsINC code: MMs00271014

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)NCCCOC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.85499 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -3.30483	SlogP: 1.9458	Reactive groups: 0

Topological Properties
Globularity: 0.0750383	Sterimol/B1: 2.39425	Sterimol/B2: 2.59142	Sterimol/B3: 4.76659
Sterimol/B4: 10.7599	Sterimol/L: 16.101

Surface and Volume Properties
Accessible surface: 607.077	Positive charged surface: 452.335	Negative charged surface: 154.742	Volume: 326.375
Hydrophobic surface: 450.029	Hydrophilic surface: 157.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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.