MMsINC Database Search


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MMsINC code: MMs03205154

Type: Neutral
Formula: C₁₈H₁₄N₆

SMILES:

n1c(ccnc1Nc1cc(-n2ccnc2)ccc1)-c1ncccc1

InChI:

InChI=1/C18H14N6/c1-2-8-20-16(6-1)17-7-9-21-18(23-17)22-14-4-3-5-15(12-14)24-11-10-19-13-24/h1-13H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9128 kcal/mol

Physical Properties
Molecular Weight: 314.352 g/mol	logS: -3.93773	SlogP: 3.4679	Reactive groups: 0

Topological Properties
Globularity: 0.0152305	Sterimol/B1: 2.47522	Sterimol/B2: 2.49565	Sterimol/B3: 3.28018
Sterimol/B4: 6.79621	Sterimol/L: 19.1194

Surface and Volume Properties
Accessible surface: 567.18	Positive charged surface: 375.711	Negative charged surface: 191.469	Volume: 301.75
Hydrophobic surface: 467.196	Hydrophilic surface: 99.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.