MMsINC Database Search


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MMsINC code: MMs01735433

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NC(C)C)Cc1ccccc1

InChI:

InChI=1/C15H17N5/c1-11(2)19-14-13-8-18-20(15(13)17-10-16-14)9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2243 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -3.75901	SlogP: 2.9613	Reactive groups: 0

Topological Properties
Globularity: 0.101947	Sterimol/B1: 2.5035	Sterimol/B2: 2.97455	Sterimol/B3: 5.0666
Sterimol/B4: 5.48343	Sterimol/L: 15.1922

Surface and Volume Properties
Accessible surface: 517.952	Positive charged surface: 368.873	Negative charged surface: 143.69	Volume: 269.5
Hydrophobic surface: 395.945	Hydrophilic surface: 122.007

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.