MMsINC Database Search


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MMsINC code: MMs03786429

Type: Ionized
Formula: C₁₄H₁₉N₇+2

SMILES:

[NH2+]=C(N)c1ccc(NNNc2ccc(cc2)C(=[NH2+])N)cc1

InChI:

InChI=1/C14H17N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8,19-21H,(H3,15,16)(H3,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7579 kcal/mol

Physical Properties
Molecular Weight: 285.355 g/mol	logS: -3.35783	SlogP: -2.441	Reactive groups: 0

Topological Properties
Globularity: 0.060664	Sterimol/B1: 3.30574	Sterimol/B2: 3.347	Sterimol/B3: 3.53881
Sterimol/B4: 4.96779	Sterimol/L: 17.555

Surface and Volume Properties
Accessible surface: 565.24	Positive charged surface: 405.155	Negative charged surface: 160.085	Volume: 281.5
Hydrophobic surface: 255.2	Hydrophilic surface: 310.04

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03786428
PUBCHEM-ZINC06535282