MMsINC Database Search


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MMsINC code: MMs00068717

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C1N=C(NC(C)=C1C)Nc1nc(c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C17H19N5O/c1-8-6-13-12(5)19-16(20-14(13)7-9(8)2)22-17-18-11(4)10(3)15(23)21-17/h6-7H,1-5H3,(H2,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8729 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -5.2673	SlogP: 2.74666	Reactive groups: 0

Topological Properties
Globularity: 0.00928698	Sterimol/B1: 2.51192	Sterimol/B2: 2.51594	Sterimol/B3: 3.54919
Sterimol/B4: 5.33409	Sterimol/L: 16.5565

Surface and Volume Properties
Accessible surface: 553.595	Positive charged surface: 349.817	Negative charged surface: 198.186	Volume: 300.5
Hydrophobic surface: 423.825	Hydrophilic surface: 129.77

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.