MMsINC Database Search


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MMsINC code: MMs01064947

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(C)c1ccc(cc1)CNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C17H19N5O/c1-23-13-7-5-12(6-8-13)10-18-16-15-17(20-11-19-16)22-9-3-2-4-14(22)21-15/h5-8,11H,2-4,9-10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.501 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.71118	SlogP: 3.31607	Reactive groups: 0

Topological Properties
Globularity: 0.0444947	Sterimol/B1: 2.71053	Sterimol/B2: 2.88196	Sterimol/B3: 4.60476
Sterimol/B4: 7.68083	Sterimol/L: 18.0225

Surface and Volume Properties
Accessible surface: 580.404	Positive charged surface: 454.746	Negative charged surface: 125.659	Volume: 299.875
Hydrophobic surface: 468.538	Hydrophilic surface: 111.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.