MMsINC Database Search


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MMsINC code: MMs02799305

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O=C(Nc1cnc(NC(=O)C(C)C)cc1C)c1nccnc1

InChI:

InChI=1/C15H17N5O2/c1-9(2)14(21)20-13-6-10(3)11(8-18-13)19-15(22)12-7-16-4-5-17-12/h4-9H,1-3H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0432 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -0.81809	SlogP: 2.02682	Reactive groups: 0

Topological Properties
Globularity: 0.0211359	Sterimol/B1: 2.18572	Sterimol/B2: 2.9592	Sterimol/B3: 3.05533
Sterimol/B4: 7.22054	Sterimol/L: 18.1582

Surface and Volume Properties
Accessible surface: 559.774	Positive charged surface: 411.808	Negative charged surface: 147.966	Volume: 284
Hydrophobic surface: 401.934	Hydrophilic surface: 157.84

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.