MMsINC Database Search


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MMsINC code: MMs02989784

Type: Neutral
Formula: C₁₃H₁₉N₅

SMILES:

N=1C(N(c2ccc(cc2)C)C(=NC=1N)N)(CC)C

InChI:

InChI=1/C13H19N5/c1-4-13(3)17-11(14)16-12(15)18(13)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3,(H4,14,15,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.69276 kcal/mol

Physical Properties
Molecular Weight: 245.33 g/mol	logS: -3.48716	SlogP: 1.57062	Reactive groups: 0

Topological Properties
Globularity: 0.17713	Sterimol/B1: 2.11004	Sterimol/B2: 3.44247	Sterimol/B3: 3.9165
Sterimol/B4: 6.79199	Sterimol/L: 13.0325

Surface and Volume Properties
Accessible surface: 471.075	Positive charged surface: 327.504	Negative charged surface: 143.571	Volume: 251.875
Hydrophobic surface: 283.518	Hydrophilic surface: 187.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.