MMsINC Database Search


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MMsINC code: MMs01847156

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O(CCNc1ncnc2n(ncc12)-c1ccc(cc1C)C)CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.934 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -3.73504	SlogP: 1.85314	Reactive groups: 0

Topological Properties
Globularity: 0.0307724	Sterimol/B1: 3.26509	Sterimol/B2: 3.4788	Sterimol/B3: 4.53868
Sterimol/B4: 5.15136	Sterimol/L: 18.5366

Surface and Volume Properties
Accessible surface: 620.368	Positive charged surface: 468.418	Negative charged surface: 147.596	Volume: 320
Hydrophobic surface: 485.6	Hydrophilic surface: 134.768

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.