MMsINC Database Search


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MMsINC code: MMs02082262

Type: Neutral
Formula: C₁₅H₁₇N₇O₂

SMILES:

O(C)c1ccc(NC(=O)C)cc1Nc1ncnc2n(nnc12)CC

InChI:

InChI=1/C15H17N7O2/c1-4-22-15-13(20-21-22)14(16-8-17-15)19-11-7-10(18-9(2)23)5-6-12(11)24-3/h5-8H,4H2,1-3H3,(H,18,23)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.036 kcal/mol

Physical Properties
Molecular Weight: 327.348 g/mol	logS: -3.23665	SlogP: 2.2182	Reactive groups: 0

Topological Properties
Globularity: 0.0264202	Sterimol/B1: 2.30076	Sterimol/B2: 3.82014	Sterimol/B3: 5.15798
Sterimol/B4: 7.37355	Sterimol/L: 16.6031

Surface and Volume Properties
Accessible surface: 578.852	Positive charged surface: 408.285	Negative charged surface: 170.567	Volume: 296.875
Hydrophobic surface: 381.881	Hydrophilic surface: 196.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.