MMsINC Database Search


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MMsINC code: MMs00631340

Type: Neutral
Formula: C₁₃H₁₉N₅

SMILES:

n1ncn(NCc2ccc(N(CC)CC)cc2)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1978 kcal/mol

Physical Properties
Molecular Weight: 245.33 g/mol	logS: -1.92441	SlogP: 2.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0661096	Sterimol/B1: 2.27529	Sterimol/B2: 2.78712	Sterimol/B3: 3.90539
Sterimol/B4: 6.72269	Sterimol/L: 14.8843

Surface and Volume Properties
Accessible surface: 493.528	Positive charged surface: 338.761	Negative charged surface: 154.767	Volume: 255.875
Hydrophobic surface: 356.884	Hydrophilic surface: 136.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.