MMsINC Database Search


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MMsINC code: MMs01730348

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C15H17N5/c1-10(2)19-14-13-8-18-20(15(13)17-9-16-14)12-6-4-11(3)5-7-12/h4-10H,1-3H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3013 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -4.28889	SlogP: 2.94422	Reactive groups: 0

Topological Properties
Globularity: 0.0261811	Sterimol/B1: 2.90685	Sterimol/B2: 3.32188	Sterimol/B3: 4.07878
Sterimol/B4: 4.50547	Sterimol/L: 16.9286

Surface and Volume Properties
Accessible surface: 524.344	Positive charged surface: 357.761	Negative charged surface: 160.332	Volume: 270.25
Hydrophobic surface: 413.467	Hydrophilic surface: 110.877

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.