MMsINC Database Search


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MMsINC code: MMs01958934

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1c2c(n(C)c1C1CCNCC1)cccc2

InChI:

InChI=1/C13H17N3/c1-16-12-5-3-2-4-11(12)15-13(16)10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7514 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -1.75932	SlogP: 2.3995	Reactive groups: 0

Topological Properties
Globularity: 0.10569	Sterimol/B1: 1.98675	Sterimol/B2: 3.62048	Sterimol/B3: 3.62827
Sterimol/B4: 6.90646	Sterimol/L: 13.224

Surface and Volume Properties
Accessible surface: 439.862	Positive charged surface: 332.911	Negative charged surface: 106.95	Volume: 224.375
Hydrophobic surface: 394.254	Hydrophilic surface: 45.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01958936
IBS-ZINC06645494