MMsINC Database Search


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MMsINC code: MMs01064944

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C17H17N5O2/c1-2-6-22-14(3-1)21-15-16(19-9-20-17(15)22)18-8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,1-3,6,8,10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8047 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -3.6159	SlogP: 3.03617	Reactive groups: 0

Topological Properties
Globularity: 0.0482626	Sterimol/B1: 2.66054	Sterimol/B2: 4.87252	Sterimol/B3: 4.9739
Sterimol/B4: 5.31636	Sterimol/L: 17.6592

Surface and Volume Properties
Accessible surface: 572.947	Positive charged surface: 443.195	Negative charged surface: 129.752	Volume: 297.625
Hydrophobic surface: 415.502	Hydrophilic surface: 157.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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.