MMsINC Database Search


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MMsINC code: MMs01058381

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1cc(OC)ccc1Nc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C17H19N5O2/c1-23-11-6-7-12(13(9-11)24-2)20-16-15-17(19-10-18-16)22-8-4-3-5-14(22)21-15/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3069 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.81752	SlogP: 3.18977	Reactive groups: 0

Topological Properties
Globularity: 0.0190568	Sterimol/B1: 2.71524	Sterimol/B2: 3.07985	Sterimol/B3: 3.16395
Sterimol/B4: 8.02519	Sterimol/L: 17.6142

Surface and Volume Properties
Accessible surface: 578.408	Positive charged surface: 478.93	Negative charged surface: 99.4785	Volume: 306.125
Hydrophobic surface: 475.725	Hydrophilic surface: 102.683

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.