MMsINC Database Search


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MMsINC code: MMs02630688

Type: Ionized
Formula: C₁₆H₁₇N₅+2

SMILES:

[NH2+]=C(N)c1ccc(cc1)-c1[nH]c2cc(ccc2c1)C(=[NH2+])N

InChI:

InChI=1/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6861 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -4.92694	SlogP: -1.2363	Reactive groups: 0

Topological Properties
Globularity: 0.0221693	Sterimol/B1: 2.39006	Sterimol/B2: 3.49578	Sterimol/B3: 3.52613
Sterimol/B4: 4.69534	Sterimol/L: 17.8672

Surface and Volume Properties
Accessible surface: 541.058	Positive charged surface: 364.616	Negative charged surface: 170.88	Volume: 277
Hydrophobic surface: 269.841	Hydrophilic surface: 271.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02630687
PUBCHEM-ZINC00056538