MMsINC Database Search


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MMsINC code: MMs03217035

Type: Neutral
Formula: C₁₃H₁₈N₅+

SMILES:

[n+]1(ccn(C)c1N=Nc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C13H18N5/c1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4/h5-10H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0612 kcal/mol

Physical Properties
Molecular Weight: 244.322 g/mol	logS: -2.17468	SlogP: 3.0494	Reactive groups: 0

Topological Properties
Globularity: 0.0115908	Sterimol/B1: 1.9955	Sterimol/B2: 2.51812	Sterimol/B3: 2.58814
Sterimol/B4: 7.11105	Sterimol/L: 15.5151

Surface and Volume Properties
Accessible surface: 496.791	Positive charged surface: 430.816	Negative charged surface: 65.9754	Volume: 256.125
Hydrophobic surface: 402.046	Hydrophilic surface: 94.745

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