MMsINC Database Search


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MMsINC code: MMs00316197

Type: Neutral
Formula: C₁₅H₁₇N₅O₃

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)N\C(=N/C(=O)C)\NC(=O)C

InChI:

InChI=1/C15H17N5O3/c1-8-12-6-5-11(23-4)7-13(12)19-14(16-8)20-15(17-9(2)21)18-10(3)22/h5-7H,1-4H3,(H2,16,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9761 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -4.02735	SlogP: 1.39732	Reactive groups: 0

Topological Properties
Globularity: 0.0129645	Sterimol/B1: 2.20503	Sterimol/B2: 2.52784	Sterimol/B3: 2.66531
Sterimol/B4: 9.78577	Sterimol/L: 15.9667

Surface and Volume Properties
Accessible surface: 551.945	Positive charged surface: 362.667	Negative charged surface: 184.553	Volume: 290.25
Hydrophobic surface: 409.603	Hydrophilic surface: 142.342

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.