MMsINC Database Search


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MMsINC code: MMs02625037

Type: Neutral
Formula: C₁₅H₂₁N₅O₂

SMILES:

O(C)c1cc(cc(OC)c1N(C)C)Cc1cnc(nc1N)N

InChI:

InChI=1/C15H21N5O2/c1-20(2)13-11(21-3)6-9(7-12(13)22-4)5-10-8-18-15(17)19-14(10)16/h6-8H,5H2,1-4H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.832 kcal/mol

Physical Properties
Molecular Weight: 303.366 g/mol	logS: -2.4736	SlogP: 1.31497	Reactive groups: 0

Topological Properties
Globularity: 0.168409	Sterimol/B1: 3.88592	Sterimol/B2: 4.23818	Sterimol/B3: 5.35507
Sterimol/B4: 6.49452	Sterimol/L: 14.5243

Surface and Volume Properties
Accessible surface: 540.744	Positive charged surface: 474.327	Negative charged surface: 66.4174	Volume: 294.125
Hydrophobic surface: 375.585	Hydrophilic surface: 165.159

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.