MMsINC Database Search


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MMsINC code: MMs03215959

Type: Neutral
Formula: C₁₁H₁₁N₅

SMILES:

n1c2c(n(C)c1N)c(cc1nccnc12)C

InChI:

InChI=1/C11H11N5/c1-6-5-7-8(14-4-3-13-7)9-10(6)16(2)11(12)15-9/h3-5H,1-2H3,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2117 kcal/mol

Physical Properties
Molecular Weight: 213.244 g/mol	logS: -1.48088	SlogP: 1.76632	Reactive groups: 0

Topological Properties
Globularity: 0.0155931	Sterimol/B1: 2.10411	Sterimol/B2: 2.36912	Sterimol/B3: 2.50579
Sterimol/B4: 7.51023	Sterimol/L: 12.2946

Surface and Volume Properties
Accessible surface: 403.816	Positive charged surface: 301.512	Negative charged surface: 102.304	Volume: 199.125
Hydrophobic surface: 259.036	Hydrophilic surface: 144.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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.