MMsINC Database Search


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MMsINC code: MMs00868846

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

OCCNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C15H17N5O/c1-10-3-4-13(11(2)7-10)20-15-12(8-19-20)14(16-5-6-21)17-9-18-15/h3-4,7-9,21H,5-6H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5767 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -3.5924	SlogP: 1.83654	Reactive groups: 0

Topological Properties
Globularity: 0.0289042	Sterimol/B1: 2.96129	Sterimol/B2: 3.01063	Sterimol/B3: 4.17344
Sterimol/B4: 5.1464	Sterimol/L: 17.0737

Surface and Volume Properties
Accessible surface: 533.148	Positive charged surface: 387.134	Negative charged surface: 141.66	Volume: 275.25
Hydrophobic surface: 403.135	Hydrophilic surface: 130.013

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.