MMsINC Database Search


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MMsINC code: MMs02281339

Type: Neutral
Formula: C₁₀H₁₄N₆O₂

SMILES:

OCCCNC(=O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H14N6O2/c11-9-8-10(14-5-13-9)16(6-15-8)4-7(18)12-2-1-3-17/h5-6,17H,1-4H2,(H,12,18)(H2,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6032 kcal/mol

Physical Properties
Molecular Weight: 250.262 g/mol	logS: -1.56989	SlogP: -0.8265	Reactive groups: 0

Topological Properties
Globularity: 0.0547269	Sterimol/B1: 2.47602	Sterimol/B2: 2.70841	Sterimol/B3: 3.8903
Sterimol/B4: 6.61316	Sterimol/L: 16.5936

Surface and Volume Properties
Accessible surface: 484.439	Positive charged surface: 387.851	Negative charged surface: 96.5874	Volume: 227
Hydrophobic surface: 231.157	Hydrophilic surface: 253.282

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.