MMsINC Database Search


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MMsINC code: MMs00068716

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O=C1N=C(NC(C)=C1C)Nc1nc(c2c(n1)cc(cc2)C)C

InChI:

InChI=1/C16H17N5O/c1-8-5-6-12-11(4)18-15(19-13(12)7-8)21-16-17-10(3)9(2)14(22)20-16/h5-7H,1-4H3,(H2,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2688 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -4.79338	SlogP: 2.43824	Reactive groups: 0

Topological Properties
Globularity: 0.00878466	Sterimol/B1: 2.51216	Sterimol/B2: 2.51467	Sterimol/B3: 2.814
Sterimol/B4: 6.20596	Sterimol/L: 16.5843

Surface and Volume Properties
Accessible surface: 536.62	Positive charged surface: 337.328	Negative charged surface: 193.982	Volume: 285.375
Hydrophobic surface: 404.437	Hydrophilic surface: 132.183

Pharmacophoric Properties
Hydrogen bond donors: 2	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.