MMsINC Database Search


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MMsINC code: MMs02281340

Type: Neutral
Formula: C₁₁H₁₆N₆O₂

SMILES:

OCCCCNC(=O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H16N6O2/c12-10-9-11(15-6-14-10)17(7-16-9)5-8(19)13-3-1-2-4-18/h6-7,18H,1-5H2,(H,13,19)(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5086 kcal/mol

Physical Properties
Molecular Weight: 264.289 g/mol	logS: -1.77166	SlogP: -0.4364	Reactive groups: 0

Topological Properties
Globularity: 0.0442165	Sterimol/B1: 2.47219	Sterimol/B2: 2.69358	Sterimol/B3: 3.90543
Sterimol/B4: 6.63935	Sterimol/L: 17.8493

Surface and Volume Properties
Accessible surface: 515.529	Positive charged surface: 415.941	Negative charged surface: 99.5873	Volume: 244
Hydrophobic surface: 262.524	Hydrophilic surface: 253.005

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.