MMsINC Database Search


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MMsINC code: MMs01004651

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(CCCC)C(=O)Nc2nc3cc(NC(=O)C)c(cc3nc12)C

InChI:

InChI=1/C17H19N5O3/c1-4-5-6-22-16(24)14-15(21-17(22)25)20-13-8-11(18-10(3)23)9(2)7-12(13)19-14/h7-8H,4-6H2,1-3H3,(H,18,23)(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8578 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.00941	SlogP: 2.68442	Reactive groups: 0

Topological Properties
Globularity: 0.0255474	Sterimol/B1: 2.17372	Sterimol/B2: 4.30379	Sterimol/B3: 4.50954
Sterimol/B4: 5.04852	Sterimol/L: 19.3238

Surface and Volume Properties
Accessible surface: 588.779	Positive charged surface: 383.063	Negative charged surface: 205.716	Volume: 311.375
Hydrophobic surface: 367.51	Hydrophilic surface: 221.269

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.