MMsINC Database Search


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MMsINC code: MMs03452772

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O=C(Nc1nc(cc(c1)C)C)c1ccc(nc1)C(=O)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C21H21N5O2/c1-12-7-14(3)23-18(9-12)25-20(27)16-5-6-17(22-11-16)21(28)26-19-10-13(2)8-15(4)24-19/h5-11H,1-4H3,(H,23,25,27)(H,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3215 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -3.9005	SlogP: 3.60988	Reactive groups: 0

Topological Properties
Globularity: 0.00394381	Sterimol/B1: 2.26797	Sterimol/B2: 2.53279	Sterimol/B3: 2.77163
Sterimol/B4: 7.43957	Sterimol/L: 20.3332

Surface and Volume Properties
Accessible surface: 691.572	Positive charged surface: 447.89	Negative charged surface: 243.682	Volume: 364.75
Hydrophobic surface: 566.933	Hydrophilic surface: 124.639

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.