MMsINC Database Search


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MMsINC code: MMs01554777

Type: Neutral
Formula: C₁₂H₁₅N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(OCC)=O)C

InChI:

InChI=1/C12H15N5O5/c1-4-22-11(20)14-7(18)5-17-6-13-9-8(17)10(19)16(3)12(21)15(9)2/h6H,4-5H2,1-3H3,(H,14,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.4154 kcal/mol

Physical Properties
Molecular Weight: 309.282 g/mol	logS: -1.65224	SlogP: 0.064	Reactive groups: 0

Topological Properties
Globularity: 0.0587299	Sterimol/B1: 3.42824	Sterimol/B2: 3.93389	Sterimol/B3: 4.42817
Sterimol/B4: 5.64757	Sterimol/L: 16.9144

Surface and Volume Properties
Accessible surface: 535.195	Positive charged surface: 411.053	Negative charged surface: 124.142	Volume: 266
Hydrophobic surface: 336.75	Hydrophilic surface: 198.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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.