MMsINC Database Search


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MMsINC code: MMs02525957

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=CNCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N4O3/c1-20-15(22)13(16(23)21(2)17(20)24)10-18-8-7-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,18-19H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5659 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.48418	SlogP: 1.23427	Reactive groups: 0

Topological Properties
Globularity: 0.0600589	Sterimol/B1: 2.3804	Sterimol/B2: 3.06754	Sterimol/B3: 4.6356
Sterimol/B4: 6.53099	Sterimol/L: 17.2651

Surface and Volume Properties
Accessible surface: 577.874	Positive charged surface: 394.427	Negative charged surface: 178.87	Volume: 305.375
Hydrophobic surface: 425.948	Hydrophilic surface: 151.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.