MMsINC Database Search


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MMsINC code: MMs02339051

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

n1c(N)c(cnc1N)CCCCc1ccc(N)cc1

InChI:

InChI=1/C14H19N5/c15-12-7-5-10(6-8-12)3-1-2-4-11-9-18-14(17)19-13(11)16/h5-9H,1-4,15H2,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.48375 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -3.57167	SlogP: 1.78854	Reactive groups: 0

Topological Properties
Globularity: 0.0299913	Sterimol/B1: 2.68135	Sterimol/B2: 3.14879	Sterimol/B3: 3.57662
Sterimol/B4: 4.97873	Sterimol/L: 17.9386

Surface and Volume Properties
Accessible surface: 520.727	Positive charged surface: 380.029	Negative charged surface: 140.698	Volume: 260.5
Hydrophobic surface: 290.704	Hydrophilic surface: 230.023

Pharmacophoric Properties
Hydrogen bond donors: 3	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.