MMsINC Database Search


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MMsINC code: MMs02810247

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NCCC(C)C)-c1ccccc1

InChI:

InChI=1/C16H19N5/c1-12(2)8-9-17-15-14-10-20-21(16(14)19-11-18-15)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4331 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.71997	SlogP: 3.2735	Reactive groups: 0

Topological Properties
Globularity: 0.0247557	Sterimol/B1: 2.4675	Sterimol/B2: 3.37466	Sterimol/B3: 3.88566
Sterimol/B4: 5.52197	Sterimol/L: 18.5948

Surface and Volume Properties
Accessible surface: 552.026	Positive charged surface: 384.804	Negative charged surface: 160.887	Volume: 286.25
Hydrophobic surface: 429.632	Hydrophilic surface: 122.394

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.