MMsINC Database Search


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MMsINC code: MMs00353017

Type: Neutral
Formula: C₁₈H₂₀N₆O₃

SMILES:

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

InChI:

InChI=1/C18H20N6O3/c1-5-10-24-14-15(23(3)18(26)20-16(14)25)19-17(24)22-21-11(2)12-6-8-13(27-4)9-7-12/h5-9H,1,10H2,2-4H3,(H,19,22)(H,20,25,26)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8119 kcal/mol

Physical Properties
Molecular Weight: 368.397 g/mol	logS: -3.87086	SlogP: 2.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0194856	Sterimol/B1: 2.54756	Sterimol/B2: 3.06114	Sterimol/B3: 3.9173
Sterimol/B4: 8.59093	Sterimol/L: 18.3513

Surface and Volume Properties
Accessible surface: 631.475	Positive charged surface: 427.773	Negative charged surface: 203.702	Volume: 344.5
Hydrophobic surface: 415.239	Hydrophilic surface: 216.236

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.