MMsINC Database Search


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MMsINC code: MMs03187006

Type: Neutral
Formula: C₁₅H₂₁N₅O₂

SMILES:

O(CC)CNc1nc(nc(n1)NCOCC)-c1ccccc1

InChI:

InChI=1/C15H21N5O2/c1-3-21-10-16-14-18-13(12-8-6-5-7-9-12)19-15(20-14)17-11-22-4-2/h5-9H,3-4,10-11H2,1-2H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-46.8446 kcal/mol

Physical Properties
Molecular Weight: 303.366 g/mol	logS: -4.28296	SlogP: 2.3504	Reactive groups: 0

Topological Properties
Globularity: 0.09042	Sterimol/B1: 2.33475	Sterimol/B2: 2.56725	Sterimol/B3: 4.635
Sterimol/B4: 12.3567	Sterimol/L: 14.4618

Surface and Volume Properties
Accessible surface: 613.356	Positive charged surface: 443.804	Negative charged surface: 164.221	Volume: 301.5
Hydrophobic surface: 438.204	Hydrophilic surface: 175.152

Pharmacophoric Properties
Hydrogen bond donors: 2	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.