MMsINC Database Search


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MMsINC code: MMs03870685

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

[nH]1c2c(nc1-c1nn(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4776 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -2.78909	SlogP: 2.3226	Reactive groups: 0

Topological Properties
Globularity: 0.00500803	Sterimol/B1: 2.09986	Sterimol/B2: 2.51336	Sterimol/B3: 3.08771
Sterimol/B4: 4.9055	Sterimol/L: 14.0883

Surface and Volume Properties
Accessible surface: 416.629	Positive charged surface: 267.127	Negative charged surface: 149.502	Volume: 194.625
Hydrophobic surface: 329.528	Hydrophilic surface: 87.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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.