MMsINC Database Search


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MMsINC code: MMs03249301

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n1cc(ccc1NC(Nc1ncc(cc1)C)c1ccncc1)C

InChI:

InChI=1/C18H19N5/c1-13-3-5-16(20-11-13)22-18(15-7-9-19-10-8-15)23-17-6-4-14(2)12-21-17/h3-12,18H,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8472 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -1.58981	SlogP: 3.80674	Reactive groups: 0

Topological Properties
Globularity: 0.110362	Sterimol/B1: 2.26911	Sterimol/B2: 2.69664	Sterimol/B3: 4.26208
Sterimol/B4: 10.6524	Sterimol/L: 13.4626

Surface and Volume Properties
Accessible surface: 570.982	Positive charged surface: 400.441	Negative charged surface: 170.541	Volume: 309.5
Hydrophobic surface: 502.023	Hydrophilic surface: 68.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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.