MMsINC Database Search


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MMsINC code: MMs00072208

Type: Neutral
Formula: C₁₅H₂₀N₅+

SMILES:

[NH2+]=C(Nc1cc(ccc1C)C)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H19N5/c1-9-5-6-10(2)13(7-9)19-14(16)20-15-17-11(3)8-12(4)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-58.6929 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -4.19419	SlogP: 1.34938	Reactive groups: 0

Topological Properties
Globularity: 0.058507	Sterimol/B1: 2.57383	Sterimol/B2: 3.47185	Sterimol/B3: 4.51786
Sterimol/B4: 6.01989	Sterimol/L: 15.634

Surface and Volume Properties
Accessible surface: 531.996	Positive charged surface: 367.353	Negative charged surface: 164.643	Volume: 279.625
Hydrophobic surface: 420.123	Hydrophilic surface: 111.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00072209
ASINEX-ZINC00085315