MMsINC Database Search


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MMsINC code: MMs02374198

Type: Neutral
Formula: C₁₁H₁₆N₆O

SMILES:

ONCCCn1c2ncnc(NC3CC3)c2nc1

InChI:

InChI=1/C11H16N6O/c18-15-4-1-5-17-7-14-9-10(16-8-2-3-8)12-6-13-11(9)17/h6-8,15,18H,1-5H2,(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.353 kcal/mol

Physical Properties
Molecular Weight: 248.29 g/mol	logS: -1.72257	SlogP: 1.0359	Reactive groups: 0

Topological Properties
Globularity: 0.0496568	Sterimol/B1: 2.5517	Sterimol/B2: 2.5637	Sterimol/B3: 3.98232
Sterimol/B4: 6.55466	Sterimol/L: 16.8447

Surface and Volume Properties
Accessible surface: 505.878	Positive charged surface: 393.768	Negative charged surface: 112.11	Volume: 238.25
Hydrophobic surface: 276.43	Hydrophilic surface: 229.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.