MMsINC Database Search


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MMsINC code: MMs00325486

Type: Neutral
Formula: C₁₅H₁₈N₆O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)C)NCc1cccnc1)C

InChI:

InChI=1/C15H18N6O3/c1-9(22)8-21-11-12(20(2)15(24)19-13(11)23)18-14(21)17-7-10-4-3-5-16-6-10/h3-6,9,22H,7-8H2,1-2H3,(H,17,18)(H,19,23,24)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.67914 kcal/mol

Physical Properties
Molecular Weight: 330.348 g/mol	logS: -1.82695	SlogP: 1.1034	Reactive groups: 0

Topological Properties
Globularity: 0.0677637	Sterimol/B1: 2.04877	Sterimol/B2: 3.24179	Sterimol/B3: 3.89539
Sterimol/B4: 9.60482	Sterimol/L: 15.9243

Surface and Volume Properties
Accessible surface: 572.966	Positive charged surface: 420.923	Negative charged surface: 152.043	Volume: 298.125
Hydrophobic surface: 359.767	Hydrophilic surface: 213.199

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.