MMsINC Database Search


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MMsINC code: MMs00090928

Type: Neutral
Formula: C₁₃H₁₇N₆+

SMILES:

[NH2+]=C(Nc1cc(N)ccc1)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C13H16N6/c1-8-6-9(2)17-13(16-8)19-12(15)18-11-5-3-4-10(14)7-11/h3-7H,14H2,1-2H3,(H3,15,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-59.792 kcal/mol

Physical Properties
Molecular Weight: 257.321 g/mol	logS: -3.28068	SlogP: 0.31474	Reactive groups: 0

Topological Properties
Globularity: 0.0269449	Sterimol/B1: 2.09076	Sterimol/B2: 2.58453	Sterimol/B3: 2.84528
Sterimol/B4: 8.01199	Sterimol/L: 15.0319

Surface and Volume Properties
Accessible surface: 498.57	Positive charged surface: 350.476	Negative charged surface: 148.094	Volume: 257.25
Hydrophobic surface: 321.982	Hydrophilic surface: 176.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs00090929
ASINEX-ZINC00199120