MMsINC Database Search


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MMsINC code: MMs03031776

Type: Neutral
Formula: C₁₃H₁₇N₅O₂

SMILES:

O(C)c1cc(ccc1OC)CCNc1nc(ncn1)N

InChI:

InChI=1/C13H17N5O2/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13-17-8-16-12(14)18-13/h3-4,7-8H,5-6H2,1-2H3,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.43042 kcal/mol

Physical Properties
Molecular Weight: 275.312 g/mol	logS: -3.10115	SlogP: 1.12557	Reactive groups: 0

Topological Properties
Globularity: 0.0736687	Sterimol/B1: 2.15918	Sterimol/B2: 3.9143	Sterimol/B3: 4.37575
Sterimol/B4: 7.30546	Sterimol/L: 17.3627

Surface and Volume Properties
Accessible surface: 544.32	Positive charged surface: 437.941	Negative charged surface: 106.379	Volume: 260.75
Hydrophobic surface: 335.319	Hydrophilic surface: 209.001

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.