MMsINC Database Search


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MMsINC code: MMs02039050

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)NCCC)C

InChI:

InChI=1/C17H19N5O3/c1-3-9-18-16-19-14-13(15(24)20-17(25)21(14)2)22(16)10-12(23)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,18,19)(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.43009 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.82075	SlogP: 2.1539	Reactive groups: 0

Topological Properties
Globularity: 0.0830721	Sterimol/B1: 2.49622	Sterimol/B2: 3.573	Sterimol/B3: 3.80319
Sterimol/B4: 11.5516	Sterimol/L: 15.364

Surface and Volume Properties
Accessible surface: 604.346	Positive charged surface: 403.581	Negative charged surface: 200.765	Volume: 314.5
Hydrophobic surface: 409.237	Hydrophilic surface: 195.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.