MMsINC Database Search


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MMsINC code: MMs01729411

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O1CCCC1CNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C17H19N5O/c1-12-4-2-5-13(8-12)22-17-15(10-21-22)16(19-11-20-17)18-9-14-6-3-7-23-14/h2,4-5,8,10-11,14H,3,6-7,9H2,1H3,(H,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9085 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.32949	SlogP: 2.71482	Reactive groups: 0

Topological Properties
Globularity: 0.0271466	Sterimol/B1: 2.49952	Sterimol/B2: 2.57173	Sterimol/B3: 4.21394
Sterimol/B4: 6.56503	Sterimol/L: 18.8287

Surface and Volume Properties
Accessible surface: 582.051	Positive charged surface: 420.962	Negative charged surface: 155.553	Volume: 302
Hydrophobic surface: 491.38	Hydrophilic surface: 90.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.