MMsINC Database Search


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MMsINC code: MMs00122919

Type: Neutral
Formula: C₁₁H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C(C)C)NC)C

InChI:

InChI=1/C11H17N5O2/c1-6(2)16-7-8(13-10(16)12-3)14(4)11(18)15(5)9(7)17/h6H,1-5H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.2207 kcal/mol

Physical Properties
Molecular Weight: 251.29 g/mol	logS: -1.74095	SlogP: 1.243	Reactive groups: 0

Topological Properties
Globularity: 0.0864663	Sterimol/B1: 2.37404	Sterimol/B2: 2.53162	Sterimol/B3: 4.87518
Sterimol/B4: 6.56244	Sterimol/L: 11.9908

Surface and Volume Properties
Accessible surface: 466.938	Positive charged surface: 378.328	Negative charged surface: 88.6105	Volume: 240.375
Hydrophobic surface: 332.924	Hydrophilic surface: 134.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.