MMsINC Database Search


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MMsINC code: MMs01754207

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

OCCN(CCO)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C17H21N5O2/c1-12-3-4-15(13(2)9-12)22-17-14(10-20-22)16(18-11-19-17)21(5-7-23)6-8-24/h3-4,9-11,23-24H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.283 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -3.52081	SlogP: 1.22334	Reactive groups: 0

Topological Properties
Globularity: 0.0734577	Sterimol/B1: 3.32393	Sterimol/B2: 3.86437	Sterimol/B3: 4.3731
Sterimol/B4: 5.33299	Sterimol/L: 16.925

Surface and Volume Properties
Accessible surface: 575.524	Positive charged surface: 425.661	Negative charged surface: 147.51	Volume: 313
Hydrophobic surface: 426.302	Hydrophilic surface: 149.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.