MMsINC Database Search


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MMsINC code: MMs01004640

Type: Neutral
Formula: C₁₅H₁₅N₅O₃

SMILES:

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

InChI:

InChI=1/C15H15N5O3/c1-4-11(21)16-8-6-10-9(5-7(8)2)17-12-13(18-10)19-15(23)20(3)14(12)22/h5-6H,4H2,1-3H3,(H,16,21)(H,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9112 kcal/mol

Physical Properties
Molecular Weight: 313.317 g/mol	logS: -2.16698	SlogP: 1.90422	Reactive groups: 0

Topological Properties
Globularity: 0.0126127	Sterimol/B1: 2.20686	Sterimol/B2: 2.54627	Sterimol/B3: 3.02376
Sterimol/B4: 7.81559	Sterimol/L: 16.812

Surface and Volume Properties
Accessible surface: 541.259	Positive charged surface: 363.687	Negative charged surface: 177.572	Volume: 276.125
Hydrophobic surface: 314.641	Hydrophilic surface: 226.618

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.