MMsINC Database Search


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MMsINC code: MMs01886655

Type: Neutral
Formula: C₁₈H₂₀N₆O₃

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1CC(C)=C

InChI:

InChI=1/C18H20N6O3/c1-11(2)10-24-14-15(23(3)18(26)21-16(14)25)20-17(24)22-19-9-12-5-7-13(27-4)8-6-12/h5-9H,1,10H2,2-4H3,(H,20,22)(H,21,25,26)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7239 kcal/mol

Physical Properties
Molecular Weight: 368.397 g/mol	logS: -3.58165	SlogP: 2.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0292978	Sterimol/B1: 2.55954	Sterimol/B2: 3.20217	Sterimol/B3: 4.0683
Sterimol/B4: 8.71599	Sterimol/L: 17.3598

Surface and Volume Properties
Accessible surface: 639.791	Positive charged surface: 444.16	Negative charged surface: 195.632	Volume: 345.25
Hydrophobic surface: 419.93	Hydrophilic surface: 219.861

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.