MMsINC Database Search


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MMsINC code: MMs02170285

Type: Neutral
Formula: C₁₅H₁₉N₅O

SMILES:

O=C1NC(=NC(=C1)C)NC(Nc1c(cc(cc1C)C)C)=N

InChI:

InChI=1/C15H19N5O/c1-8-5-9(2)13(10(3)6-8)19-14(16)20-15-17-11(4)7-12(21)18-15/h5-7H,1-4H3,(H4,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7731 kcal/mol

Physical Properties
Molecular Weight: 285.351 g/mol	logS: -3.86199	SlogP: 1.93773	Reactive groups: 0

Topological Properties
Globularity: 0.127424	Sterimol/B1: 3.17372	Sterimol/B2: 3.33867	Sterimol/B3: 5.17184
Sterimol/B4: 5.70071	Sterimol/L: 15.922

Surface and Volume Properties
Accessible surface: 543.28	Positive charged surface: 348.423	Negative charged surface: 194.857	Volume: 283.125
Hydrophobic surface: 398.973	Hydrophilic surface: 144.307

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