MMsINC Database Search


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MMsINC code: MMs00703104

Type: Neutral
Formula: C₁₄H₁₇N₆+

SMILES:

[NH2+](Cc1ccccc1)CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C14H16N6/c15-13-12-14(18-9-17-13)20(10-19-12)7-6-16-8-11-4-2-1-3-5-11/h1-5,9-10,16H,6-8H2,(H2,15,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2368 kcal/mol

Physical Properties
Molecular Weight: 269.332 g/mol	logS: -2.90854	SlogP: 0.7049	Reactive groups: 0

Topological Properties
Globularity: 0.0338804	Sterimol/B1: 2.97665	Sterimol/B2: 3.62281	Sterimol/B3: 4.47936
Sterimol/B4: 4.84067	Sterimol/L: 17.4724

Surface and Volume Properties
Accessible surface: 532.602	Positive charged surface: 397.255	Negative charged surface: 135.347	Volume: 266.875
Hydrophobic surface: 344.749	Hydrophilic surface: 187.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00703105
CHEMBRIDGE-ZINC02146309