MMsINC Database Search


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MMsINC code: MMs00576974

Type: Neutral
Formula: C₂₀H₁₇N₇O₃

SMILES:

O(C)c1ccc(cc1)-c1c2c3n(nc2nc(C)c1C(OCC)=O)C(N)=C(N=N3)C#N

InChI:

InChI=1/C20H17N7O3/c1-4-30-20(28)14-10(2)23-18-16(15(14)11-5-7-12(29-3)8-6-11)19-25-24-13(9-21)17(22)27(19)26-18/h5-8H,4,22H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.614 kcal/mol

Physical Properties
Molecular Weight: 403.402 g/mol	logS: -6.33027	SlogP: 3.2977	Reactive groups: 0

Topological Properties
Globularity: 0.0852022	Sterimol/B1: 2.09171	Sterimol/B2: 5.60124	Sterimol/B3: 5.74941
Sterimol/B4: 8.90255	Sterimol/L: 17.0891

Surface and Volume Properties
Accessible surface: 646.26	Positive charged surface: 409.547	Negative charged surface: 232.621	Volume: 363.625
Hydrophobic surface: 408.714	Hydrophilic surface: 237.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.