MMsINC Database Search


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MMsINC code: MMs02329221

Type: Neutral
Formula: C₁₅H₂₀N₅+

SMILES:

[NH2+]=C(Nc1nc(cc(n1)C)C)NCCc1ccccc1

InChI:

InChI=1/C15H19N5/c1-11-10-12(2)19-15(18-11)20-14(16)17-9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(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)=-67.7397 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -3.56531	SlogP: 0.45271	Reactive groups: 0

Topological Properties
Globularity: 0.0485081	Sterimol/B1: 2.06636	Sterimol/B2: 3.64301	Sterimol/B3: 3.64649
Sterimol/B4: 8.25707	Sterimol/L: 17.1746

Surface and Volume Properties
Accessible surface: 552.592	Positive charged surface: 375.92	Negative charged surface: 176.672	Volume: 280
Hydrophobic surface: 434.382	Hydrophilic surface: 118.21

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

MMs02329222
NCID-ZINC01699021