MMsINC Database Search


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MMsINC code: MMs02669040

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

n12c(nnc1-c1cccnc1)N=C(C=C2C)C

InChI:

InChI=1/C12H11N5/c1-8-6-9(2)17-11(15-16-12(17)14-8)10-4-3-5-13-7-10/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2675 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.09722	SlogP: 2.3069	Reactive groups: 0

Topological Properties
Globularity: 0.0580061	Sterimol/B1: 2.7113	Sterimol/B2: 3.48602	Sterimol/B3: 3.90612
Sterimol/B4: 4.6949	Sterimol/L: 13.4947

Surface and Volume Properties
Accessible surface: 422.092	Positive charged surface: 256.905	Negative charged surface: 165.187	Volume: 214.375
Hydrophobic surface: 320.286	Hydrophilic surface: 101.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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.