MMsINC Database Search


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MMsINC code: MMs00133925

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

[nH]1nc(N)c2cc3c(nc12)cc(cc3)C

InChI:

InChI=1/C11H10N4/c1-6-2-3-7-5-8-10(12)14-15-11(8)13-9(7)4-6/h2-5H,1H3,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9127 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -3.99926	SlogP: 2.00172	Reactive groups: 0

Topological Properties
Globularity: 0.00658529	Sterimol/B1: 2.10322	Sterimol/B2: 2.51222	Sterimol/B3: 3.98793
Sterimol/B4: 4.61573	Sterimol/L: 13.0746

Surface and Volume Properties
Accessible surface: 394.103	Positive charged surface: 243.049	Negative charged surface: 140.449	Volume: 189.375
Hydrophobic surface: 236.596	Hydrophilic surface: 157.507

Pharmacophoric Properties
Hydrogen bond donors: 4	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.