MMsINC Database Search


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MMsINC code: MMs00851584

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3N2CCCCC2)cc1

InChI:

InChI=1/C17H19N5O/c1-23-14-7-5-13(6-8-14)22-17-15(11-20-22)16(18-12-19-17)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.386 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.09603	SlogP: 2.8144	Reactive groups: 0

Topological Properties
Globularity: 0.0203449	Sterimol/B1: 3.00436	Sterimol/B2: 3.02395	Sterimol/B3: 4.14022
Sterimol/B4: 4.89245	Sterimol/L: 18.4541

Surface and Volume Properties
Accessible surface: 552.472	Positive charged surface: 421.138	Negative charged surface: 127.124	Volume: 301.75
Hydrophobic surface: 469.414	Hydrophilic surface: 83.058

Pharmacophoric Properties
Hydrogen bond donors: 0	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.