MMsINC Database Search


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MMsINC code: MMs01675077

Type: Neutral
Formula: C₁₄H₁₃N₄+

SMILES:

[NH2+]=C(C(Cc1ccc(cc1)C)C#N)C(C#N)C#N

InChI:

InChI=1/C14H12N4/c1-10-2-4-11(5-3-10)6-12(7-15)14(18)13(8-16)9-17/h2-5,12-13,18H,6H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2734 kcal/mol

Physical Properties
Molecular Weight: 237.286 g/mol	logS: -3.04662	SlogP: 0.540742	Reactive groups: 1

Topological Properties
Globularity: 0.0617394	Sterimol/B1: 3.19925	Sterimol/B2: 3.35169	Sterimol/B3: 4.44237
Sterimol/B4: 5.31893	Sterimol/L: 15.1903

Surface and Volume Properties
Accessible surface: 481.9	Positive charged surface: 250.765	Negative charged surface: 231.135	Volume: 248.125
Hydrophobic surface: 248.071	Hydrophilic surface: 233.829

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

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

MMs01675078
ENAMINE-ZINC06565334