MMsINC Database Search


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MMsINC code: MMs02243106

Type: Neutral
Formula: C₁₇H₁₇N₄+

SMILES:

[NH+]=1CCNC=1c1cc2[nH]c(cc2cc1)-c1ccc(N)cc1

InChI:

InChI=1/C17H16N4/c18-14-5-3-11(4-6-14)15-9-12-1-2-13(10-16(12)21-15)17-19-7-8-20-17/h1-6,9-10,21H,7-8,18H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3652 kcal/mol

Physical Properties
Molecular Weight: 277.351 g/mol	logS: -4.15619	SlogP: 0.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0167745	Sterimol/B1: 2.28484	Sterimol/B2: 2.77254	Sterimol/B3: 3.55586
Sterimol/B4: 5.95416	Sterimol/L: 17.9532

Surface and Volume Properties
Accessible surface: 536.393	Positive charged surface: 372.892	Negative charged surface: 157.572	Volume: 277
Hydrophobic surface: 376.428	Hydrophilic surface: 159.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

MMs02243107
NCID-ZINC01587182