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MMsINC code: MMs02326147

Type: Neutral
Formula: C₁₅H₂₁N₅O

SMILES:

Oc1ccc(Nc2nc(ncc2)N)cc1CN(CC)CC

InChI:

InChI=1/C15H21N5O/c1-3-20(4-2)10-11-9-12(5-6-13(11)21)18-14-7-8-17-15(16)19-14/h5-9,21H,3-4,10H2,1-2H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3514 kcal/mol

Physical Properties
Molecular Weight: 287.367 g/mol	logS: -2.70586	SlogP: 2.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0397514	Sterimol/B1: 2.43305	Sterimol/B2: 3.80428	Sterimol/B3: 4.16614
Sterimol/B4: 5.11158	Sterimol/L: 16.1963

Surface and Volume Properties
Accessible surface: 541.932	Positive charged surface: 400.659	Negative charged surface: 141.273	Volume: 286.75
Hydrophobic surface: 336.98	Hydrophilic surface: 204.952

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02326148
NCID-ZINC01695099