MMsINC Database Search


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MMsINC code: MMs00569458

Type: Neutral
Formula: C₁₂H₁₈N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)NCCCO)C

InChI:

InChI=1/C12H18N6O4/c1-16-9-8(10(21)17(2)12(16)22)18(6-7(13)20)11(15-9)14-4-3-5-19/h19H,3-6H2,1-2H3,(H2,13,20)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.1823 kcal/mol

Physical Properties
Molecular Weight: 310.314 g/mol	logS: -1.36432	SlogP: -0.9291	Reactive groups: 0

Topological Properties
Globularity: 0.039565	Sterimol/B1: 2.1386	Sterimol/B2: 3.09842	Sterimol/B3: 3.10874
Sterimol/B4: 9.86208	Sterimol/L: 16.0824

Surface and Volume Properties
Accessible surface: 547.906	Positive charged surface: 436.655	Negative charged surface: 111.251	Volume: 274.875
Hydrophobic surface: 295.57	Hydrophilic surface: 252.336

Pharmacophoric Properties
Hydrogen bond donors: 3	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.