MMsINC Database Search


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MMsINC code: MMs00245047

Type: Neutral
Formula: C₂₀H₁₇N₇O₃

SMILES:

o1cccc1CNC(=O)Cn1nc(nn1)-c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C20H17N7O3/c28-18(22-12-15-6-4-10-30-15)13-27-25-19(24-26-27)16-7-1-2-8-17(16)23-20(29)14-5-3-9-21-11-14/h1-11H,12-13H2,(H,22,28)(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.532 kcal/mol

Physical Properties
Molecular Weight: 403.402 g/mol	logS: -4.31902	SlogP: 2.4296	Reactive groups: 0

Topological Properties
Globularity: 0.0199903	Sterimol/B1: 2.53785	Sterimol/B2: 3.04803	Sterimol/B3: 3.48928
Sterimol/B4: 11.1878	Sterimol/L: 20.2554

Surface and Volume Properties
Accessible surface: 688.099	Positive charged surface: 401.003	Negative charged surface: 287.096	Volume: 360.625
Hydrophobic surface: 526.882	Hydrophilic surface: 161.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.