MMsINC Database Search


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MMsINC code: MMs03290200

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CCC(N3)C)C

InChI:

InChI=1/C11H15N5O2/c1-6-4-5-16-7-8(13-10(16)12-6)14(2)11(18)15(3)9(7)17/h6H,4-5H2,1-3H3,(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.8518 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.76435	SlogP: 0.9954	Reactive groups: 0

Topological Properties
Globularity: 0.0321158	Sterimol/B1: 2.90921	Sterimol/B2: 2.96896	Sterimol/B3: 4.36692
Sterimol/B4: 4.78875	Sterimol/L: 13.49

Surface and Volume Properties
Accessible surface: 447.703	Positive charged surface: 358.521	Negative charged surface: 89.1812	Volume: 229
Hydrophobic surface: 297.228	Hydrophilic surface: 150.475

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