MMsINC Database Search


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MMsINC code: MMs02109523

Type: Neutral
Formula: C₁₇H₁₅N₄+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1-c1n[nH]cc1)cccc2

InChI:

InChI=1/C17H14N4/c1-2-6-13(7-3-1)12-21-16-9-5-4-8-14(16)19-17(21)15-10-11-18-20-15/h1-11H,12H2,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9864 kcal/mol

Physical Properties
Molecular Weight: 275.335 g/mol	logS: -4.5326	SlogP: 3.1602	Reactive groups: 0

Topological Properties
Globularity: 0.163424	Sterimol/B1: 2.25664	Sterimol/B2: 2.40721	Sterimol/B3: 4.91507
Sterimol/B4: 8.12529	Sterimol/L: 13.1079

Surface and Volume Properties
Accessible surface: 499.406	Positive charged surface: 302.25	Negative charged surface: 197.156	Volume: 276.5
Hydrophobic surface: 381.312	Hydrophilic surface: 118.094

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

MMs02109524
KEYORGANICS-ZINC01406602