MMsINC Database Search


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MMsINC code: MMs01886450

Type: Neutral
Formula: C₁₅H₁₉N₅

SMILES:

n1c(cc(nc1N\N=C\c1ccc(N(C)C)cc1)C)C

InChI:

InChI=1/C15H19N5/c1-11-9-12(2)18-15(17-11)19-16-10-13-5-7-14(8-6-13)20(3)4/h5-10H,1-4H3,(H,17,18,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9379 kcal/mol

Physical Properties
Molecular Weight: 269.352 g/mol	logS: -3.0657	SlogP: 2.60544	Reactive groups: 0

Topological Properties
Globularity: 0.00749377	Sterimol/B1: 1.97004	Sterimol/B2: 2.5164	Sterimol/B3: 2.56548
Sterimol/B4: 7.45832	Sterimol/L: 17.9226

Surface and Volume Properties
Accessible surface: 562.365	Positive charged surface: 415.965	Negative charged surface: 146.4	Volume: 283.375
Hydrophobic surface: 484.471	Hydrophilic surface: 77.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.