MMsINC Database Search


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MMsINC code: MMs03275157

Type: Neutral
Formula: C₁₅H₂₄N₆O₄

SMILES:

O=C1NC(=Nc2n(cnc12)CC(CCOC(=O)C(N)C(C)C)CO)N

InChI:

InChI=1/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2844 kcal/mol

Physical Properties
Molecular Weight: 352.395 g/mol	logS: -2.00691	SlogP: -0.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0379168	Sterimol/B1: 2.67105	Sterimol/B2: 3.58047	Sterimol/B3: 4.01709
Sterimol/B4: 5.78989	Sterimol/L: 18.3707

Surface and Volume Properties
Accessible surface: 605.299	Positive charged surface: 442.313	Negative charged surface: 162.986	Volume: 324.25
Hydrophobic surface: 289.64	Hydrophilic surface: 315.659

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.