MMsINC Database Search


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MMsINC code: MMs01810331

Type: Tautomer
Formula: C₁₃H₁₇N₅

SMILES:

n1c2n(nc1C)CN(CN2)CCc1ccccc1

InChI:

InChI=1/C13H17N5/c1-11-15-13-14-9-17(10-18(13)16-11)8-7-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0259 kcal/mol

Physical Properties
Molecular Weight: 243.314 g/mol	logS: -1.55498	SlogP: 1.73809	Reactive groups: 0

Topological Properties
Globularity: 0.0425124	Sterimol/B1: 3.04543	Sterimol/B2: 3.13423	Sterimol/B3: 3.3384
Sterimol/B4: 4.33148	Sterimol/L: 16.8777

Surface and Volume Properties
Accessible surface: 491.171	Positive charged surface: 332.027	Negative charged surface: 159.144	Volume: 244.25
Hydrophobic surface: 378.445	Hydrophilic surface: 112.726

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

search links for this molecule:

Parent related molecule:

MMs01810330
IBS-ZINC02230971