MMsINC Database Search


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MMsINC code: MMs00052945

Type: Neutral
Formula: C₁₀H₁₇N₃+2

SMILES:

[nH+]1cccc(C)c1N1CC[NH2+]CC1

InChI:

InChI=1/C10H15N3/c1-9-3-2-4-12-10(9)13-7-5-11-6-8-13/h2-4,11H,5-8H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6267 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -0.39288	SlogP: -0.80748	Reactive groups: 0

Topological Properties
Globularity: 0.146434	Sterimol/B1: 2.15887	Sterimol/B2: 2.85172	Sterimol/B3: 4.069
Sterimol/B4: 6.07854	Sterimol/L: 11.666

Surface and Volume Properties
Accessible surface: 388.818	Positive charged surface: 329.714	Negative charged surface: 59.1037	Volume: 195.625
Hydrophobic surface: 281.166	Hydrophilic surface: 107.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00052947
APOLLO-ZINC02529843