MMsINC Database Search


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MMsINC code: MMs00091613

Type: Neutral
Formula: C₁₅H₁₉N₅O₂

SMILES:

O(C)c1cc(NC(Nc2nc(cc(n2)C)C)=N)cc(OC)c1

InChI:

InChI=1/C15H19N5O2/c1-9-5-10(2)18-15(17-9)20-14(16)19-11-6-12(21-3)8-13(7-11)22-4/h5-8H,1-4H3,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0887 kcal/mol

Physical Properties
Molecular Weight: 301.35 g/mol	logS: -3.68495	SlogP: 2.56941	Reactive groups: 0

Topological Properties
Globularity: 0.03449	Sterimol/B1: 2.44985	Sterimol/B2: 2.57451	Sterimol/B3: 4.04374
Sterimol/B4: 6.93207	Sterimol/L: 17.4538

Surface and Volume Properties
Accessible surface: 576.861	Positive charged surface: 437.576	Negative charged surface: 139.285	Volume: 289
Hydrophobic surface: 454.015	Hydrophilic surface: 122.846

Pharmacophoric Properties
Hydrogen bond donors: 3	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.