MMsINC Database Search


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MMsINC code: MMs02662804

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C(Nc1ncc(cc1)C)c1nc(ccc1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C19H17N5O2/c1-12-6-8-16(20-10-12)23-18(25)14-4-3-5-15(22-14)19(26)24-17-9-7-13(2)11-21-17/h3-11H,1-2H3,(H,20,23,25)(H,21,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2943 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -2.79974	SlogP: 2.99304	Reactive groups: 0

Topological Properties
Globularity: 0.00378385	Sterimol/B1: 2.35798	Sterimol/B2: 2.49837	Sterimol/B3: 2.54877
Sterimol/B4: 9.60423	Sterimol/L: 18.9756

Surface and Volume Properties
Accessible surface: 633.048	Positive charged surface: 400.836	Negative charged surface: 232.212	Volume: 330.375
Hydrophobic surface: 504.464	Hydrophilic surface: 128.584

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.