MMsINC Database Search


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MMsINC code: MMs01732083

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1cc(ccc1)\C=N\n1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C15H14N4/c1-11-6-14-15(7-12(11)2)19(10-17-14)18-9-13-4-3-5-16-8-13/h3-10H,1-2H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2559 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -3.39543	SlogP: 2.93034	Reactive groups: 0

Topological Properties
Globularity: 0.00584746	Sterimol/B1: 2.10366	Sterimol/B2: 2.51226	Sterimol/B3: 4.48461
Sterimol/B4: 4.52136	Sterimol/L: 15.9349

Surface and Volume Properties
Accessible surface: 499.705	Positive charged surface: 327.389	Negative charged surface: 172.315	Volume: 253.75
Hydrophobic surface: 429.426	Hydrophilic surface: 70.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01732084
IBS-ZINC00196155