MMsINC Database Search


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MMsINC code: MMs00068368

Type: Neutral
Formula: C₁₅H₂₅N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N(CCO)CCO)C

InChI:

InChI=1/C15H25N5O4/c1-10(2)4-5-20-11-12(18(3)15(24)17-13(11)23)16-14(20)19(6-8-21)7-9-22/h10,21-22H,4-9H2,1-3H3,(H,17,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3937 kcal/mol

Physical Properties
Molecular Weight: 339.396 g/mol	logS: -2.47781	SlogP: 0.2862	Reactive groups: 0

Topological Properties
Globularity: 0.191655	Sterimol/B1: 2.83877	Sterimol/B2: 3.62802	Sterimol/B3: 5.29835
Sterimol/B4: 8.35057	Sterimol/L: 13.7766

Surface and Volume Properties
Accessible surface: 570.072	Positive charged surface: 451.504	Negative charged surface: 118.568	Volume: 319.375
Hydrophobic surface: 326.414	Hydrophilic surface: 243.658

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.