MMsINC Database Search


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MMsINC code: MMs00077712

Type: Neutral
Formula: C₁₅H₁₉N₅O

SMILES:

O(C)c1ccc(cc1NC(Nc1nc(cc(n1)C)C)=N)C

InChI:

InChI=1/C15H19N5O/c1-9-5-6-13(21-4)12(7-9)19-14(16)20-15-17-10(2)8-11(3)18-15/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)=49.0463 kcal/mol

Physical Properties
Molecular Weight: 285.351 g/mol	logS: -4.10849	SlogP: 2.86923	Reactive groups: 0

Topological Properties
Globularity: 0.119158	Sterimol/B1: 2.82767	Sterimol/B2: 3.98725	Sterimol/B3: 5.13555
Sterimol/B4: 5.72494	Sterimol/L: 16.0879

Surface and Volume Properties
Accessible surface: 559.744	Positive charged surface: 404.931	Negative charged surface: 154.814	Volume: 283
Hydrophobic surface: 462.151	Hydrophilic surface: 97.593

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.