MMsINC Database Search


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MMsINC code: MMs00035504

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O=C(N1CC(NCC1)C(=O)N)c1cccnc1

InChI:

InChI=1/C11H14N4O2/c12-10(16)9-7-15(5-4-14-9)11(17)8-2-1-3-13-6-8/h1-3,6,9,14H,4-5,7H2,(H2,12,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.22 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -0.36122	SlogP: -1.0191	Reactive groups: 0

Topological Properties
Globularity: 0.0832354	Sterimol/B1: 2.83826	Sterimol/B2: 3.64354	Sterimol/B3: 3.82764
Sterimol/B4: 4.55038	Sterimol/L: 14.0038

Surface and Volume Properties
Accessible surface: 436.019	Positive charged surface: 320.374	Negative charged surface: 115.645	Volume: 216.25
Hydrophobic surface: 259.683	Hydrophilic surface: 176.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.