MMsINC Database Search


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MMsINC code: MMs03203825

Type: Neutral
Formula: C₁₁H₁₆N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C)CC(C)C

InChI:

InChI=1/C11H16N4O2/c1-6(2)5-15-9-8(12-7(3)13-9)10(16)14(4)11(15)17/h6H,5H2,1-4H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.8531 kcal/mol

Physical Properties
Molecular Weight: 236.275 g/mol	logS: -1.51736	SlogP: 1.38612	Reactive groups: 0

Topological Properties
Globularity: 0.0928697	Sterimol/B1: 2.2856	Sterimol/B2: 3.20084	Sterimol/B3: 3.2485
Sterimol/B4: 8.36283	Sterimol/L: 11.5724

Surface and Volume Properties
Accessible surface: 448.516	Positive charged surface: 327.441	Negative charged surface: 121.075	Volume: 222.625
Hydrophobic surface: 307.087	Hydrophilic surface: 141.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.