MMsINC Database Search


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MMsINC code: MMs02085584

Type: Neutral
Formula: C₁₄H₂₁N₇

SMILES:

n1c(nc(nc1NC(C)C)NC(C)C)Nc1cccnc1

InChI:

InChI=1/C14H21N7/c1-9(2)16-12-19-13(17-10(3)4)21-14(20-12)18-11-6-5-7-15-8-11/h5-10H,1-4H3,(H3,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.1055 kcal/mol

Physical Properties
Molecular Weight: 287.371 g/mol	logS: -3.51936	SlogP: 2.6508	Reactive groups: 0

Topological Properties
Globularity: 0.0728508	Sterimol/B1: 2.35244	Sterimol/B2: 4.5184	Sterimol/B3: 5.29013
Sterimol/B4: 6.54514	Sterimol/L: 14.6373

Surface and Volume Properties
Accessible surface: 558.286	Positive charged surface: 415.032	Negative charged surface: 143.254	Volume: 290
Hydrophobic surface: 363.791	Hydrophilic surface: 194.495

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: no related molecules available.