MMsINC Database Search


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MMsINC code: MMs00078323

Type: Neutral
Formula: C₁₂H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)NC(CC)CO)C

InChI:

InChI=1/C12H19N5O3/c1-5-7(6-18)13-11-14-9-8(15(11)2)10(19)17(4)12(20)16(9)3/h7,18H,5-6H2,1-4H3,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.44217 kcal/mol

Physical Properties
Molecular Weight: 281.316 g/mol	logS: -1.41297	SlogP: 0.6039	Reactive groups: 0

Topological Properties
Globularity: 0.112674	Sterimol/B1: 2.13496	Sterimol/B2: 4.38256	Sterimol/B3: 5.43581
Sterimol/B4: 6.38905	Sterimol/L: 13.9142

Surface and Volume Properties
Accessible surface: 515.345	Positive charged surface: 425.491	Negative charged surface: 89.8531	Volume: 263.875
Hydrophobic surface: 348.969	Hydrophilic surface: 166.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.