MMsINC Database Search


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MMsINC code: MMs01009503

Type: Neutral
Formula: C₁₂H₁₆N₅+

SMILES:

[NH2+]1CCC(CC1)c1nnnn1-c1ccccc1

InChI:

InChI=1/C12H15N5/c1-2-4-11(5-3-1)17-12(14-15-16-17)10-6-8-13-9-7-10/h1-5,10,13H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9553 kcal/mol

Physical Properties
Molecular Weight: 230.295 g/mol	logS: -1.08967	SlogP: 0.1031	Reactive groups: 0

Topological Properties
Globularity: 0.105878	Sterimol/B1: 2.91331	Sterimol/B2: 3.0846	Sterimol/B3: 3.66009
Sterimol/B4: 6.75299	Sterimol/L: 12.7436

Surface and Volume Properties
Accessible surface: 444.588	Positive charged surface: 275.394	Negative charged surface: 134.967	Volume: 229.375
Hydrophobic surface: 353.665	Hydrophilic surface: 90.923

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

MMs01009504
CHEMDIV-ZINC06746709