MMsINC Database Search


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MMsINC code: MMs00854436

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n12ncnc1N=C(C=C2c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H14N4/c1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)22-18(21-16)19-12-20-22/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4165 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -5.6647	SlogP: 3.42741	Reactive groups: 0

Topological Properties
Globularity: 0.0400028	Sterimol/B1: 3.3018	Sterimol/B2: 3.30735	Sterimol/B3: 3.5096
Sterimol/B4: 7.30711	Sterimol/L: 15.5425

Surface and Volume Properties
Accessible surface: 534.811	Positive charged surface: 311.263	Negative charged surface: 223.548	Volume: 281.125
Hydrophobic surface: 434.105	Hydrophilic surface: 100.706

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: no related molecules available.