MMsINC Database Search


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MMsINC code: MMs00075453

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NC(C)(C)C)-c1ccccc1

InChI:

InChI=1/C15H17N5/c1-15(2,3)19-13-12-9-18-20(14(12)17-10-16-13)11-7-5-4-6-8-11/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)=79.197 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -4.14218	SlogP: 3.0259	Reactive groups: 0

Topological Properties
Globularity: 0.0446212	Sterimol/B1: 2.49446	Sterimol/B2: 3.43127	Sterimol/B3: 4.64121
Sterimol/B4: 5.35037	Sterimol/L: 16.0625

Surface and Volume Properties
Accessible surface: 503.281	Positive charged surface: 333.965	Negative charged surface: 163.505	Volume: 268.75
Hydrophobic surface: 389.575	Hydrophilic surface: 113.706

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.