MMsINC Database Search


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MMsINC code: MMs02630687

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

[nH]1c2cc(ccc2cc1-c1ccc(cc1)C(N)=N)C(N)=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6034 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -4.97572	SlogP: 2.40304	Reactive groups: 0

Topological Properties
Globularity: 1.71439e-07	Sterimol/B1: 2.09788	Sterimol/B2: 2.09871	Sterimol/B3: 3.05192
Sterimol/B4: 5.39588	Sterimol/L: 17.8137

Surface and Volume Properties
Accessible surface: 501.892	Positive charged surface: 272.943	Negative charged surface: 223.137	Volume: 269.875
Hydrophobic surface: 256.349	Hydrophilic surface: 245.543

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs02630688
PUBCHEM-ZINC00056538